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

C20H19ClN2O3S — CID 31302097

IUPAC(3R,7aR)-N-(5-chloro-2-phenoxyphenyl)-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)Nc1cc(Cl)ccc1Oc1ccccc1)CS2
InChIInChI=1S/C20H19ClN2O3S/c1-20-10-9-18(24)23(20)16(12-27-20)19(25)22-15-11-13(21)7-8-17(15)26-14-5-3-2-4-6-14/h2-8,11,16H,9-10,12H2,1H3,(H,22,25)/t16-,20+/m0/s1
InChIKeyBXBCNPUTASFPGG-OXJNMPFZSA-N
MW402.90 g/mol
LogP4.52
Rot. Bonds4

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

(3R,7aR)-N-(5-chloro-2-phenoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 31302097) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is (3R,7aR)-N-(5-chloro-2-phenoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aR)-N-(5-chloro-2-phenoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID31302097
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name(3R,7aR)-N-(5-chloro-2-phenoxyphenyl)-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)Nc1cc(Cl)ccc1Oc1ccccc1)CS2
InChIInChI=1S/C20H19ClN2O3S/c1-20-10-9-18(24)23(20)16(12-27-20)19(25)22-15-11-13(21)7-8-17(15)26-14-5-3-2-4-6-14/h2-8,11,16H,9-10,12H2,1H3,(H,22,25)/t16-,20+/m0/s1
InChIKeyBXBCNPUTASFPGG-OXJNMPFZSA-N
XLogP4.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 4015955
(3S,7aR)-N-(5-chloro-2-piperidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 25331670
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55727397
N-(2,5-difluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42909172
7a-methyl-5-oxo-N-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51155666
N-(3-chloro-4-methoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42888266
(3S,7aS)-N-(2,3-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8714196
N-(4-bromo-2-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42888198
(3S,7aS)-N-(4-chloro-2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8780231
N-(3,4-dimethoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42998603
N-(4,5-dimethoxy-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42908259
7a-methyl-5-oxo-N-(2-thiophen-2-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51287062

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-N-(5-chloro-2-phenoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aR)-N-(5-chloro-2-phenoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 31302097) is (3R,7aR)-N-(5-chloro-2-phenoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aR)-N-(5-chloro-2-phenoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aR)-N-(5-chloro-2-phenoxyphenyl)-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)Nc1cc(Cl)ccc1Oc1ccccc1)CS2.
What is the InChIKey of (3R,7aR)-N-(5-chloro-2-phenoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is BXBCNPUTASFPGG-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-20-10-9-18(24)23(20)16(12-27-20)19(25)22-15-11-13(21)7-8-17(15)26-14-5-3-2-4-6-14/h2-8,11,16H,9-10,12H2,1H3,(H,22,25)/t16-,20+/m0/s1.
What are the key properties of (3R,7aR)-N-(5-chloro-2-phenoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aR)-N-(5-chloro-2-phenoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 402.90 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-N-(5-chloro-2-phenoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 31302097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).