2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide

C21H16N4O2S3 — CID 12006183

IUPAC2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)Nc3cccc(-c4nc5cccnc5s4)c3C)cc2s1
InChIInChI=1S/C21H16N4O2S3/c1-12-15(20-24-18-7-4-10-22-21(18)29-20)5-3-6-16(12)25-30(26,27)14-8-9-17-19(11-14)28-13(2)23-17/h3-11,25H,1-2H3
InChIKeyPETYTLKMDRRPCN-UHFFFAOYSA-N
MW452.59 g/mol
LogP5.39
Rot. Bonds4

About 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide

2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 12006183) has the molecular formula C21H16N4O2S3 and a molecular weight of 452.59 g/mol. Its IUPAC name is 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide
PubChem CID12006183
Molecular FormulaC21H16N4O2S3
Molecular Weight452.59 g/mol
Exact Mass452.04
IUPAC Name2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)Nc3cccc(-c4nc5cccnc5s4)c3C)cc2s1
InChIInChI=1S/C21H16N4O2S3/c1-12-15(20-24-18-7-4-10-22-21(18)29-20)5-3-6-16(12)25-30(26,27)14-8-9-17-19(11-14)28-13(2)23-17/h3-11,25H,1-2H3
InChIKeyPETYTLKMDRRPCN-UHFFFAOYSA-N
XLogP5.39
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide (CID 12006183) is 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide is Cc1nc2ccc(S(=O)(=O)Nc3cccc(-c4nc5cccnc5s4)c3C)cc2s1.
What is the InChIKey of 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is PETYTLKMDRRPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S3/c1-12-15(20-24-18-7-4-10-22-21(18)29-20)5-3-6-16(12)25-30(26,27)14-8-9-17-19(11-14)28-13(2)23-17/h3-11,25H,1-2H3.
What are the key properties of 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide?
2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 452.59 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 12006183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).