7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C16H17N3O4S3 — CID 24816594

IUPAC7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1nc3ccc(S(C)(=O)=O)cc3s1)CS2
InChIInChI=1S/C16H17N3O4S3/c1-16-6-5-13(20)19(16)11(8-24-16)14(21)18-15-17-10-4-3-9(26(2,22)23)7-12(10)25-15/h3-4,7,11H,5-6,8H2,1-2H3,(H,17,18,21)
InChIKeyARBHWERDYQIEEW-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.09
Rot. Bonds3

About 7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 24816594) has the molecular formula C16H17N3O4S3 and a molecular weight of 411.53 g/mol. Its IUPAC name is 7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID24816594
Molecular FormulaC16H17N3O4S3
Molecular Weight411.53 g/mol
Exact Mass411.04
IUPAC Name7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1nc3ccc(S(C)(=O)=O)cc3s1)CS2
InChIInChI=1S/C16H17N3O4S3/c1-16-6-5-13(20)19(16)11(8-24-16)14(21)18-15-17-10-4-3-9(26(2,22)23)7-12(10)25-15/h3-4,7,11H,5-6,8H2,1-2H3,(H,17,18,21)
InChIKeyARBHWERDYQIEEW-UHFFFAOYSA-N
XLogP2.09
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of 7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 24816594) is 7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for 7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)Nc1nc3ccc(S(C)(=O)=O)cc3s1)CS2.
What is the InChIKey of 7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is ARBHWERDYQIEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S3/c1-16-6-5-13(20)19(16)11(8-24-16)14(21)18-15-17-10-4-3-9(26(2,22)23)7-12(10)25-15/h3-4,7,11H,5-6,8H2,1-2H3,(H,17,18,21).
What are the key properties of 7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 24816594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).