2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole

C22H18N4O3S2 — CID 175020667

IUPAC2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole
SMILESCc1ccc(N(c2ccccc2C(=O)Nc2nc(-c3cccnc3)cs2)S(=O)O)cc1
InChIInChI=1S/C22H18N4O3S2/c1-15-8-10-17(11-9-15)26(31(28)29)20-7-3-2-6-18(20)21(27)25-22-24-19(14-30-22)16-5-4-12-23-13-16/h2-14H,1H3,(H,28,29)(H,24,25,27)
InChIKeyCVMSHHMQFZLVCF-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.04
Rot. Bonds6

About 2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole

2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole (PubChem CID 175020667) has the molecular formula C22H18N4O3S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole.

Molecular Properties

Compound Name2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole
PubChem CID175020667
Molecular FormulaC22H18N4O3S2
Molecular Weight450.55 g/mol
Exact Mass450.08
IUPAC Name2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole
SMILESCc1ccc(N(c2ccccc2C(=O)Nc2nc(-c3cccnc3)cs2)S(=O)O)cc1
InChIInChI=1S/C22H18N4O3S2/c1-15-8-10-17(11-9-15)26(31(28)29)20-7-3-2-6-18(20)21(27)25-22-24-19(14-30-22)16-5-4-12-23-13-16/h2-14H,1H3,(H,28,29)(H,24,25,27)
InChIKeyCVMSHHMQFZLVCF-UHFFFAOYSA-N
XLogP5.04
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole
CID 175020993
4-phenyl-2-[[2-[N-sulfino-3-(trifluoromethyl)anilino]benzoyl]amino]-1,3-thiazole
CID 175016701
2-hydroxy-3,4-dimethyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 78895805
4-(diethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 4142843
6-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 18151055
2-[[2-(4-fluoro-N-sulfinatoanilino)benzoyl]amino]-4-methyl-1,3-thiazole
CID 175018570
2-methyl-5-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 134018376
2,4-dichloro-5-fluoro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 18277166
2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 576996
2,5-dimethyl-1-(2-methylphenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 55467738
4-ethyl-5-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 40676303
4-acetamido-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 2463732

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole?
The IUPAC name of 2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole (CID 175020667) is 2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole.
What is the SMILES notation for 2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole?
The canonical SMILES for 2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole is Cc1ccc(N(c2ccccc2C(=O)Nc2nc(-c3cccnc3)cs2)S(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole?
The InChIKey is CVMSHHMQFZLVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S2/c1-15-8-10-17(11-9-15)26(31(28)29)20-7-3-2-6-18(20)21(27)25-22-24-19(14-30-22)16-5-4-12-23-13-16/h2-14H,1H3,(H,28,29)(H,24,25,27).
What are the key properties of 2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole?
2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole has a molecular weight of 450.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 175020667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).