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

C14H14ClFN2O2S — CID 9097446

IUPAC(3R,7aR)-N-(4-chloro-2-fluorophenyl)-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(Cl)cc1F)CS2
InChIInChI=1S/C14H14ClFN2O2S/c1-14-5-4-12(19)18(14)11(7-21-14)13(20)17-10-3-2-8(15)6-9(10)16/h2-3,6,11H,4-5,7H2,1H3,(H,17,20)/t11-,14+/m0/s1
InChIKeyDFAHOKZEIHOUQQ-SMDDNHRTSA-N
MW328.80 g/mol
LogP2.87
Rot. Bonds2

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

(3R,7aR)-N-(4-chloro-2-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 9097446) has the molecular formula C14H14ClFN2O2S and a molecular weight of 328.80 g/mol. Its IUPAC name is (3R,7aR)-N-(4-chloro-2-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aR)-N-(4-chloro-2-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID9097446
Molecular FormulaC14H14ClFN2O2S
Molecular Weight328.80 g/mol
Exact Mass328.04
IUPAC Name(3R,7aR)-N-(4-chloro-2-fluorophenyl)-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(Cl)cc1F)CS2
InChIInChI=1S/C14H14ClFN2O2S/c1-14-5-4-12(19)18(14)11(7-21-14)13(20)17-10-3-2-8(15)6-9(10)16/h2-3,6,11H,4-5,7H2,1H3,(H,17,20)/t11-,14+/m0/s1
InChIKeyDFAHOKZEIHOUQQ-SMDDNHRTSA-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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Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-N-(4-chloro-2-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aR)-N-(4-chloro-2-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 9097446) is (3R,7aR)-N-(4-chloro-2-fluorophenyl)-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-(4-chloro-2-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aR)-N-(4-chloro-2-fluorophenyl)-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(Cl)cc1F)CS2.
What is the InChIKey of (3R,7aR)-N-(4-chloro-2-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is DFAHOKZEIHOUQQ-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H14ClFN2O2S/c1-14-5-4-12(19)18(14)11(7-21-14)13(20)17-10-3-2-8(15)6-9(10)16/h2-3,6,11H,4-5,7H2,1H3,(H,17,20)/t11-,14+/m0/s1.
What are the key properties of (3R,7aR)-N-(4-chloro-2-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aR)-N-(4-chloro-2-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 (3R,7aR)-N-(4-chloro-2-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 9097446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).