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

C14H14ClFN2O2S — CID 24687204

IUPACN-(3-chloro-4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1ccc(F)c(Cl)c1)CS2
InChIInChI=1S/C14H14ClFN2O2S/c1-14-5-4-12(19)18(14)11(7-21-14)13(20)17-8-2-3-10(16)9(15)6-8/h2-3,6,11H,4-5,7H2,1H3,(H,17,20)
InChIKeyDSTJGTRLLDHHEW-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.87
Rot. Bonds2

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

N-(3-chloro-4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 24687204) has the molecular formula C14H14ClFN2O2S and a molecular weight of 328.80 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID24687204
Molecular FormulaC14H14ClFN2O2S
Molecular Weight328.80 g/mol
Exact Mass328.04
IUPAC NameN-(3-chloro-4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1ccc(F)c(Cl)c1)CS2
InChIInChI=1S/C14H14ClFN2O2S/c1-14-5-4-12(19)18(14)11(7-21-14)13(20)17-8-2-3-10(16)9(15)6-8/h2-3,6,11H,4-5,7H2,1H3,(H,17,20)
InChIKeyDSTJGTRLLDHHEW-UHFFFAOYSA-N
XLogP2.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 16380000
N-(4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 16382378
N-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24981308
((2S,4S)-4-(4-chlorophenylamino)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44422445
((2S,4S)-4-(4-(3-chlorophenyl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439334
2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 3943573
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24982623
N-(5-Chloro-2-(pyrrolidin-1-yl)phenyl)-7a-methyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carboxamide
CID 25161928
N-[2-(2-chloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 25162338
(3R)-N-(3-chloro-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162660686
N-(4-chloro-2-fluorophenyl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 7597950
N-(3-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 16380541

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 24687204) is N-(3-chloro-4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)Nc1ccc(F)c(Cl)c1)CS2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is DSTJGTRLLDHHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2S/c1-14-5-4-12(19)18(14)11(7-21-14)13(20)17-8-2-3-10(16)9(15)6-8/h2-3,6,11H,4-5,7H2,1H3,(H,17,20).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 328.80 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 24687204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).