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

C15H15ClF2N2O3S — CID 8696497

IUPAC(3S,7aS)-N-[3-chloro-4-(difluoromethoxy)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(OC(F)F)c(Cl)c1)CS2
InChIInChI=1S/C15H15ClF2N2O3S/c1-15-5-4-12(21)20(15)10(7-24-15)13(22)19-8-2-3-11(9(16)6-8)23-14(17)18/h2-3,6,10,14H,4-5,7H2,1H3,(H,19,22)/t10-,15+/m1/s1
InChIKeyKHDXTCVKLMDVHQ-BMIGLBTASA-N
MW376.81 g/mol
LogP3.33
Rot. Bonds4

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

(3S,7aS)-N-[3-chloro-4-(difluoromethoxy)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 8696497) has the molecular formula C15H15ClF2N2O3S and a molecular weight of 376.81 g/mol. Its IUPAC name is (3S,7aS)-N-[3-chloro-4-(difluoromethoxy)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aS)-N-[3-chloro-4-(difluoromethoxy)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID8696497
Molecular FormulaC15H15ClF2N2O3S
Molecular Weight376.81 g/mol
Exact Mass376.05
IUPAC Name(3S,7aS)-N-[3-chloro-4-(difluoromethoxy)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(OC(F)F)c(Cl)c1)CS2
InChIInChI=1S/C15H15ClF2N2O3S/c1-15-5-4-12(21)20(15)10(7-24-15)13(22)19-8-2-3-11(9(16)6-8)23-14(17)18/h2-3,6,10,14H,4-5,7H2,1H3,(H,19,22)/t10-,15+/m1/s1
InChIKeyKHDXTCVKLMDVHQ-BMIGLBTASA-N
XLogP3.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42888266
N-(3,4-dimethoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42998603
(3R,7aR)-N-(3-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 40986865
(3R,7aS)-N-(3-acetylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9095695
7a-methyl-5-oxo-N-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51155666
(3S,7aR)-N-(2-chloro-4-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8885874
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43010061
(3R,7aS)-7a-methyl-N-[4-[(S)-methylsulfinyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95982055
7a-methyl-N-(3-methylsulfanylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42888260
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 16603117
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823148
2-[4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 119253803

Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-N-[3-chloro-4-(difluoromethoxy)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aS)-N-[3-chloro-4-(difluoromethoxy)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 8696497) is (3S,7aS)-N-[3-chloro-4-(difluoromethoxy)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aS)-N-[3-chloro-4-(difluoromethoxy)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aS)-N-[3-chloro-4-(difluoromethoxy)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(OC(F)F)c(Cl)c1)CS2.
What is the InChIKey of (3S,7aS)-N-[3-chloro-4-(difluoromethoxy)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is KHDXTCVKLMDVHQ-BMIGLBTASA-N. The full InChI is InChI=1S/C15H15ClF2N2O3S/c1-15-5-4-12(21)20(15)10(7-24-15)13(22)19-8-2-3-11(9(16)6-8)23-14(17)18/h2-3,6,10,14H,4-5,7H2,1H3,(H,19,22)/t10-,15+/m1/s1.
What are the key properties of (3S,7aS)-N-[3-chloro-4-(difluoromethoxy)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aS)-N-[3-chloro-4-(difluoromethoxy)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 376.81 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-N-[3-chloro-4-(difluoromethoxy)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 8696497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).