2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid

C15H12FNO4S — CID 124519159

IUPAC2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1C(=O)N2CCSC2=C1C(=O)c1ccc(F)cc1
InChIInChI=1S/C15H12FNO4S/c16-9-3-1-8(2-4-9)13(20)12-10(7-11(18)19)14(21)17-5-6-22-15(12)17/h1-4,10H,5-7H2,(H,18,19)/t10-/m0/s1
InChIKeyVUFFXUHEPRQACZ-JTQLQIEISA-N
MW321.33 g/mol
LogP1.90
Rot. Bonds4

About 2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid

2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid (PubChem CID 124519159) has the molecular formula C15H12FNO4S and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid
PubChem CID124519159
Molecular FormulaC15H12FNO4S
Molecular Weight321.33 g/mol
Exact Mass321.05
IUPAC Name2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1C(=O)N2CCSC2=C1C(=O)c1ccc(F)cc1
InChIInChI=1S/C15H12FNO4S/c16-9-3-1-8(2-4-9)13(20)12-10(7-11(18)19)14(21)17-5-6-22-15(12)17/h1-4,10H,5-7H2,(H,18,19)/t10-/m0/s1
InChIKeyVUFFXUHEPRQACZ-JTQLQIEISA-N
XLogP1.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid?
The IUPAC name of 2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid (CID 124519159) is 2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid?
The canonical SMILES for 2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid is O=C(O)C[C@@H]1C(=O)N2CCSC2=C1C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid?
The InChIKey is VUFFXUHEPRQACZ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H12FNO4S/c16-9-3-1-8(2-4-9)13(20)12-10(7-11(18)19)14(21)17-5-6-22-15(12)17/h1-4,10H,5-7H2,(H,18,19)/t10-/m0/s1.
What are the key properties of 2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid?
2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid has a molecular weight of 321.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-7-(4-fluorobenzoyl)-5-oxo-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid is sourced from PubChem (CID 124519159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).