3-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid

C16H13FN4O3S — CID 12004458

IUPAC3-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
SMILESNC1=NC(=O)/C(=C/c2cn(CCC(=O)O)nc2-c2ccc(F)cc2)S1
InChIInChI=1S/C16H13FN4O3S/c17-11-3-1-9(2-4-11)14-10(7-12-15(24)19-16(18)25-12)8-21(20-14)6-5-13(22)23/h1-4,7-8H,5-6H2,(H,22,23)(H2,18,19,24)/b12-7-
InChIKeyNYTLISMVDXTRJA-GHXNOFRVSA-N
MW360.37 g/mol
LogP2.09
Rot. Bonds5

About 3-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid

3-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid (PubChem CID 12004458) has the molecular formula C16H13FN4O3S and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
PubChem CID12004458
Molecular FormulaC16H13FN4O3S
Molecular Weight360.37 g/mol
Exact Mass360.07
IUPAC Name3-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
SMILESNC1=NC(=O)/C(=C/c2cn(CCC(=O)O)nc2-c2ccc(F)cc2)S1
InChIInChI=1S/C16H13FN4O3S/c17-11-3-1-9(2-4-11)14-10(7-12-15(24)19-16(18)25-12)8-21(20-14)6-5-13(22)23/h1-4,7-8H,5-6H2,(H,22,23)(H2,18,19,24)/b12-7-
InChIKeyNYTLISMVDXTRJA-GHXNOFRVSA-N
XLogP2.09
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid (CID 12004458) is 3-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid is NC1=NC(=O)/C(=C/c2cn(CCC(=O)O)nc2-c2ccc(F)cc2)S1.
What is the InChIKey of 3-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid?
The InChIKey is NYTLISMVDXTRJA-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H13FN4O3S/c17-11-3-1-9(2-4-11)14-10(7-12-15(24)19-16(18)25-12)8-21(20-14)6-5-13(22)23/h1-4,7-8H,5-6H2,(H,22,23)(H2,18,19,24)/b12-7-.
What are the key properties of 3-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid?
3-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid has a molecular weight of 360.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 12004458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).