7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

C13H12FNO3S — CID 3681998

IUPAC7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESO=C(O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12
InChIInChI=1S/C13H12FNO3S/c14-9-3-1-8(2-4-9)13-6-5-11(16)15(13)10(7-19-13)12(17)18/h1-4,10H,5-7H2,(H,17,18)
InChIKeyLZMANAPVNZSIFD-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.80
Rot. Bonds2

About 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (PubChem CID 3681998) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.

Molecular Properties

Compound Name7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
PubChem CID3681998
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESO=C(O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12
InChIInChI=1S/C13H12FNO3S/c14-9-3-1-8(2-4-9)13-6-5-11(16)15(13)10(7-19-13)12(17)18/h1-4,10H,5-7H2,(H,17,18)
InChIKeyLZMANAPVNZSIFD-UHFFFAOYSA-N
XLogP1.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The IUPAC name of 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (CID 3681998) is 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.
What is the SMILES notation for 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The canonical SMILES for 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is O=C(O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12.
What is the InChIKey of 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The InChIKey is LZMANAPVNZSIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c14-9-3-1-8(2-4-9)13-6-5-11(16)15(13)10(7-19-13)12(17)18/h1-4,10H,5-7H2,(H,17,18).
What are the key properties of 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is sourced from PubChem (CID 3681998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).