4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide

C28H22N6O3S3 — CID 21357905

IUPAC4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc2nc(-c3ccccc3)c(-c3csc(-c4sc(Nc5ccc(S(N)(=O)=O)cc5)nc4N)n3)cc2c1
InChIInChI=1S/C28H22N6O3S3/c1-37-19-9-12-22-17(13-19)14-21(24(32-22)16-5-3-2-4-6-16)23-15-38-27(33-23)25-26(29)34-28(39-25)31-18-7-10-20(11-8-18)40(30,35)36/h2-15H,29H2,1H3,(H,31,34)(H2,30,35,36)
InChIKeyDYATZQYPIAXKRT-UHFFFAOYSA-N
MW586.72 g/mol
LogP6.13
Rot. Bonds7

About 4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide

4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide (PubChem CID 21357905) has the molecular formula C28H22N6O3S3 and a molecular weight of 586.72 g/mol. Its IUPAC name is 4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
PubChem CID21357905
Molecular FormulaC28H22N6O3S3
Molecular Weight586.72 g/mol
Exact Mass586.09
IUPAC Name4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc2nc(-c3ccccc3)c(-c3csc(-c4sc(Nc5ccc(S(N)(=O)=O)cc5)nc4N)n3)cc2c1
InChIInChI=1S/C28H22N6O3S3/c1-37-19-9-12-22-17(13-19)14-21(24(32-22)16-5-3-2-4-6-16)23-15-38-27(33-23)25-26(29)34-28(39-25)31-18-7-10-20(11-8-18)40(30,35)36/h2-15H,29H2,1H3,(H,31,34)(H2,30,35,36)
InChIKeyDYATZQYPIAXKRT-UHFFFAOYSA-N
XLogP6.13
TPSA146.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 21357903
4-[[4-amino-5-[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 22994101
N-[3-[2-[4-amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 21358305
benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate
CID 21358045
2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine
CID 21358528
N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358614
5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
CID 21357966
4-[[4-amino-5-(4-benzoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 22993944
4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 164587760
S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine
CID 142032034
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide
CID 142653534
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine
CID 21357962

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide (CID 21357905) is 4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide is COc1ccc2nc(-c3ccccc3)c(-c3csc(-c4sc(Nc5ccc(S(N)(=O)=O)cc5)nc4N)n3)cc2c1.
What is the InChIKey of 4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The InChIKey is DYATZQYPIAXKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O3S3/c1-37-19-9-12-22-17(13-19)14-21(24(32-22)16-5-3-2-4-6-16)23-15-38-27(33-23)25-26(29)34-28(39-25)31-18-7-10-20(11-8-18)40(30,35)36/h2-15H,29H2,1H3,(H,31,34)(H2,30,35,36).
What are the key properties of 4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide?
4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide has a molecular weight of 586.72 g/mol, XLogP of 6.13, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 21357905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).