N-(4,6-difluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C15H13F2N3O2S2 — CID 24820075

IUPACN-(4,6-difluoro-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)Nc1nc3c(F)cc(F)cc3s1)CS2
InChIInChI=1S/C15H13F2N3O2S2/c1-15-3-2-11(21)20(15)9(6-23-15)13(22)19-14-18-12-8(17)4-7(16)5-10(12)24-14/h4-5,9H,2-3,6H2,1H3,(H,18,19,22)
InChIKeyREJRGLCMQGCPNE-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.97
Rot. Bonds2

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 24820075) has the molecular formula C15H13F2N3O2S2 and a molecular weight of 369.42 g/mol. Its IUPAC name is N-(4,6-difluoro-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-(4,6-difluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID24820075
Molecular FormulaC15H13F2N3O2S2
Molecular Weight369.42 g/mol
Exact Mass369.04
IUPAC NameN-(4,6-difluoro-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)Nc1nc3c(F)cc(F)cc3s1)CS2
InChIInChI=1S/C15H13F2N3O2S2/c1-15-3-2-11(21)20(15)9(6-23-15)13(22)19-14-18-12-8(17)4-7(16)5-10(12)24-14/h4-5,9H,2-3,6H2,1H3,(H,18,19,22)
InChIKeyREJRGLCMQGCPNE-UHFFFAOYSA-N
XLogP2.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-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-(4,6-difluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 24820075) is N-(4,6-difluoro-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-(4,6-difluoro-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-(4,6-difluoro-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)Nc1nc3c(F)cc(F)cc3s1)CS2.
What is the InChIKey of N-(4,6-difluoro-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 REJRGLCMQGCPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O2S2/c1-15-3-2-11(21)20(15)9(6-23-15)13(22)19-14-18-12-8(17)4-7(16)5-10(12)24-14/h4-5,9H,2-3,6H2,1H3,(H,18,19,22).
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-(4,6-difluoro-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 369.42 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-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 24820075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).