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

C20H14N4O2S3 — CID 12006124

IUPAC2-methyl-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)Nc3ccc(-c4nc5cccnc5s4)cc3)cc2s1
InChIInChI=1S/C20H14N4O2S3/c1-12-22-16-9-8-15(11-18(16)27-12)29(25,26)24-14-6-4-13(5-7-14)19-23-17-3-2-10-21-20(17)28-19/h2-11,24H,1H3
InChIKeyMDIUHSXLUNWCLE-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.08
Rot. Bonds4

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

2-methyl-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 12006124) has the molecular formula C20H14N4O2S3 and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-methyl-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide
PubChem CID12006124
Molecular FormulaC20H14N4O2S3
Molecular Weight438.56 g/mol
Exact Mass438.03
IUPAC Name2-methyl-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)Nc3ccc(-c4nc5cccnc5s4)cc3)cc2s1
InChIInChI=1S/C20H14N4O2S3/c1-12-22-16-9-8-15(11-18(16)27-12)29(25,26)24-14-6-4-13(5-7-14)19-23-17-3-2-10-21-20(17)28-19/h2-11,24H,1H3
InChIKeyMDIUHSXLUNWCLE-UHFFFAOYSA-N
XLogP5.08
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-methyl-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide (CID 12006124) is 2-methyl-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-methyl-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-methyl-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide is Cc1nc2ccc(S(=O)(=O)Nc3ccc(-c4nc5cccnc5s4)cc3)cc2s1.
What is the InChIKey of 2-methyl-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is MDIUHSXLUNWCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S3/c1-12-22-16-9-8-15(11-18(16)27-12)29(25,26)24-14-6-4-13(5-7-14)19-23-17-3-2-10-21-20(17)28-19/h2-11,24H,1H3.
What are the key properties of 2-methyl-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide?
2-methyl-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 438.56 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 12006124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).