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

C15H14FN3O2S2 — CID 25161892

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1nc3ccc(F)cc3s1)CS2
InChIInChI=1S/C15H14FN3O2S2/c1-15-5-4-12(20)19(15)10(7-22-15)13(21)18-14-17-9-3-2-8(16)6-11(9)23-14/h2-3,6,10H,4-5,7H2,1H3,(H,17,18,21)
InChIKeyRMMXPVOPOVEYHZ-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.83
Rot. Bonds2

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 25161892) has the molecular formula C15H14FN3O2S2 and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID25161892
Molecular FormulaC15H14FN3O2S2
Molecular Weight351.43 g/mol
Exact Mass351.05
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1nc3ccc(F)cc3s1)CS2
InChIInChI=1S/C15H14FN3O2S2/c1-15-5-4-12(20)19(15)10(7-22-15)13(21)18-14-17-9-3-2-8(16)6-11(9)23-14/h2-3,6,10H,4-5,7H2,1H3,(H,17,18,21)
InChIKeyRMMXPVOPOVEYHZ-UHFFFAOYSA-N
XLogP2.83
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 25161892) is N-(6-fluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)Nc1nc3ccc(F)cc3s1)CS2.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is RMMXPVOPOVEYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2S2/c1-15-5-4-12(20)19(15)10(7-22-15)13(21)18-14-17-9-3-2-8(16)6-11(9)23-14/h2-3,6,10H,4-5,7H2,1H3,(H,17,18,21).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 25161892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).