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

C15H18N2O3S2 — CID 95982055

IUPAC(3R,7aS)-7a-methyl-N-[4-[(S)-methylsulfinyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[S@](=O)c1ccc(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)cc1
InChIInChI=1S/C15H18N2O3S2/c1-15-8-7-13(18)17(15)12(9-21-15)14(19)16-10-3-5-11(6-4-10)22(2)20/h3-6,12H,7-9H2,1-2H3,(H,16,19)/t12-,15-,22-/m0/s1
InChIKeyMHNWEFJAYRWOPN-LAKHIVPPSA-N
MW338.45 g/mol
LogP1.82
Rot. Bonds3

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

(3R,7aS)-7a-methyl-N-[4-[(S)-methylsulfinyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 95982055) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (3R,7aS)-7a-methyl-N-[4-[(S)-methylsulfinyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aS)-7a-methyl-N-[4-[(S)-methylsulfinyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID95982055
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name(3R,7aS)-7a-methyl-N-[4-[(S)-methylsulfinyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[S@](=O)c1ccc(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)cc1
InChIInChI=1S/C15H18N2O3S2/c1-15-8-7-13(18)17(15)12(9-21-15)14(19)16-10-3-5-11(6-4-10)22(2)20/h3-6,12H,7-9H2,1-2H3,(H,16,19)/t12-,15-,22-/m0/s1
InChIKeyMHNWEFJAYRWOPN-LAKHIVPPSA-N
XLogP1.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,7aS)-7a-methyl-N-[4-[(S)-methylsulfinyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,7aS)-N-(4-carbamoylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8884778
7a-methyl-5-oxo-N-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51155666
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
(3R,7aR)-N-(3,5-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097116
N-(3,4-dimethoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42998603
7a-methyl-N-naphthalen-2-yl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 78776661
7a-methyl-5-oxo-N-[4-(1,3-thiazol-2-yl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 17405550
(3R,7aS)-N-(3-acetylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9095695
(3R,7aR)-N-(3-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 40986865
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-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55505695
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

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-7a-methyl-N-[4-[(S)-methylsulfinyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (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) is (3R,7aS)-7a-methyl-N-[4-[(S)-methylsulfinyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aS)-7a-methyl-N-[4-[(S)-methylsulfinyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aS)-7a-methyl-N-[4-[(S)-methylsulfinyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[S@](=O)c1ccc(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)cc1.
What is the InChIKey of (3R,7aS)-7a-methyl-N-[4-[(S)-methylsulfinyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is MHNWEFJAYRWOPN-LAKHIVPPSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-15-8-7-13(18)17(15)12(9-21-15)14(19)16-10-3-5-11(6-4-10)22(2)20/h3-6,12H,7-9H2,1-2H3,(H,16,19)/t12-,15-,22-/m0/s1.
What are the key properties of (3R,7aS)-7a-methyl-N-[4-[(S)-methylsulfinyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aS)-7a-methyl-N-[4-[(S)-methylsulfinyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-7a-methyl-N-[4-[(S)-methylsulfinyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 95982055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).