N-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C15H17FN2O2S — CID 24981308

IUPACN-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1cc(F)ccc1NC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C15H17FN2O2S/c1-9-7-10(16)3-4-11(9)17-14(20)12-8-21-15(2)6-5-13(19)18(12)15/h3-4,7,12H,5-6,8H2,1-2H3,(H,17,20)
InChIKeyQBPPHCQOBADLIY-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.53
Rot. Bonds2

About N-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 24981308) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID24981308
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC NameN-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1cc(F)ccc1NC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C15H17FN2O2S/c1-9-7-10(16)3-4-11(9)17-14(20)12-8-21-15(2)6-5-13(19)18(12)15/h3-4,7,12H,5-6,8H2,1-2H3,(H,17,20)
InChIKeyQBPPHCQOBADLIY-UHFFFAOYSA-N
XLogP2.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 24981308) is N-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is Cc1cc(F)ccc1NC(=O)C1CSC2(C)CCC(=O)N12.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is QBPPHCQOBADLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-9-7-10(16)3-4-11(9)17-14(20)12-8-21-15(2)6-5-13(19)18(12)15/h3-4,7,12H,5-6,8H2,1-2H3,(H,17,20).
What are the key properties of N-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 308.38 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 24981308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).