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

C21H16N4O2S3 — CID 12006203

IUPAC2-methyl-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)Nc3cc(-c4nc5cccnc5s4)ccc3C)cc2s1
InChIInChI=1S/C21H16N4O2S3/c1-12-5-6-14(20-24-17-4-3-9-22-21(17)29-20)10-18(12)25-30(26,27)15-7-8-16-19(11-15)28-13(2)23-16/h3-11,25H,1-2H3
InChIKeySEWNSLMALNPYCK-UHFFFAOYSA-N
MW452.59 g/mol
LogP5.39
Rot. Bonds4

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

2-methyl-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 12006203) has the molecular formula C21H16N4O2S3 and a molecular weight of 452.59 g/mol. Its IUPAC name is 2-methyl-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide
PubChem CID12006203
Molecular FormulaC21H16N4O2S3
Molecular Weight452.59 g/mol
Exact Mass452.04
IUPAC Name2-methyl-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)Nc3cc(-c4nc5cccnc5s4)ccc3C)cc2s1
InChIInChI=1S/C21H16N4O2S3/c1-12-5-6-14(20-24-17-4-3-9-22-21(17)29-20)10-18(12)25-30(26,27)15-7-8-16-19(11-15)28-13(2)23-16/h3-11,25H,1-2H3
InChIKeySEWNSLMALNPYCK-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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-methyl-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide (CID 12006203) is 2-methyl-N-[2-methyl-5-([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-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-methyl-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide is Cc1nc2ccc(S(=O)(=O)Nc3cc(-c4nc5cccnc5s4)ccc3C)cc2s1.
What is the InChIKey of 2-methyl-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is SEWNSLMALNPYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S3/c1-12-5-6-14(20-24-17-4-3-9-22-21(17)29-20)10-18(12)25-30(26,27)15-7-8-16-19(11-15)28-13(2)23-16/h3-11,25H,1-2H3.
What are the key properties of 2-methyl-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide?
2-methyl-N-[2-methyl-5-([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-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 12006203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).