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

C15H16F2N2O2S2 — CID 8701269

IUPAC(3R,7aR)-N-[4-(difluoromethylsulfanyl)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(SC(F)F)cc1)CS2
InChIInChI=1S/C15H16F2N2O2S2/c1-15-7-6-12(20)19(15)11(8-22-15)13(21)18-9-2-4-10(5-3-9)23-14(16)17/h2-5,11,14H,6-8H2,1H3,(H,18,21)/t11-,15+/m0/s1
InChIKeyNLUWPCXJGKNHBO-XHDPSFHLSA-N
MW358.44 g/mol
LogP3.39
Rot. Bonds4

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

(3R,7aR)-N-[4-(difluoromethylsulfanyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 8701269) has the molecular formula C15H16F2N2O2S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3R,7aR)-N-[4-(difluoromethylsulfanyl)phenyl]-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-(difluoromethylsulfanyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID8701269
Molecular FormulaC15H16F2N2O2S2
Molecular Weight358.44 g/mol
Exact Mass358.06
IUPAC Name(3R,7aR)-N-[4-(difluoromethylsulfanyl)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(SC(F)F)cc1)CS2
InChIInChI=1S/C15H16F2N2O2S2/c1-15-7-6-12(20)19(15)11(8-22-15)13(21)18-9-2-4-10(5-3-9)23-14(16)17/h2-5,11,14H,6-8H2,1H3,(H,18,21)/t11-,15+/m0/s1
InChIKeyNLUWPCXJGKNHBO-XHDPSFHLSA-N
XLogP3.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-N-[4-(difluoromethylsulfanyl)phenyl]-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-(difluoromethylsulfanyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 8701269) is (3R,7aR)-N-[4-(difluoromethylsulfanyl)phenyl]-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-(difluoromethylsulfanyl)phenyl]-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-(difluoromethylsulfanyl)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(SC(F)F)cc1)CS2.
What is the InChIKey of (3R,7aR)-N-[4-(difluoromethylsulfanyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is NLUWPCXJGKNHBO-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H16F2N2O2S2/c1-15-7-6-12(20)19(15)11(8-22-15)13(21)18-9-2-4-10(5-3-9)23-14(16)17/h2-5,11,14H,6-8H2,1H3,(H,18,21)/t11-,15+/m0/s1.
What are the key properties of (3R,7aR)-N-[4-(difluoromethylsulfanyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aR)-N-[4-(difluoromethylsulfanyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-N-[4-(difluoromethylsulfanyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 8701269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).