ISDA: 9VT5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ETI

IUPAC Name: 4-[(4-hydroxyphenyl)-[4-(4-thiophen-2-yl-2,1,3-benzothiadiazol-7-yl)phenyl]amino]phenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cccs4)c4nsnc34)cc2)cc1

InChI: InChI=1S/C28H19N3S2/c1-3-8-21(9-4-1)31(22-10-5-2-6-11-22)23-15-13-20(14-16-23)24-17-18-25(26-12-7-19-32-26)28-27(24)29-33-30-28/h1-19H

InChI Key: ZKDNCCKHPAWWPN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C28 H19 N3 O2 S2

Molecular weight: 493.599

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[(4-hydroxyphenyl)-[4-(4-thiophen-2-yl-2,1,3-benzothiadiazol-7-yl)phenyl]amino]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H19N3O2S2/c32-22-11-7-20(8-12-22)31(21-9-13-23(33)14-10-21)19-5-3-18(4-6-19)24-15-16-25(26-2-1-17-34-26)28-27(24)29-35-30-28/h1-17,32-33H
InChIKey	InChI	1.06	OILLLXRDCBCCMB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)N(c2ccc(O)cc2)c3ccc(cc3)c4ccc(c5sccc5)c6nsnc46
SMILES	CACTVS	3.385	Oc1ccc(cc1)N(c2ccc(O)cc2)c3ccc(cc3)c4ccc(c5sccc5)c6nsnc46
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(sc1)c2ccc(c3c2nsn3)c4ccc(cc4)N(c5ccc(cc5)O)c6ccc(cc6)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1)c2ccc(c3c2nsn3)c4ccc(cc4)N(c5ccc(cc5)O)c6ccc(cc6)O