5-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]-1,2-thiazole-3-carboxamide

C13H7F3N2O2S — CID 73412700

IUPAC5-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]-1,2-thiazole-3-carboxamide
SMILESNC(=O)c1cc(C(=O)C=Cc2ccc(F)c(F)c2F)sn1
InChIInChI=1S/C13H7F3N2O2S/c14-7-3-1-6(11(15)12(7)16)2-4-9(19)10-5-8(13(17)20)18-21-10/h1-5H,(H2,17,20)
InChIKeyCCVVGNVQMVRZEX-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.56
Rot. Bonds4

About 5-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]-1,2-thiazole-3-carboxamide

5-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]-1,2-thiazole-3-carboxamide (PubChem CID 73412700) has the molecular formula C13H7F3N2O2S and a molecular weight of 312.27 g/mol. Its IUPAC name is 5-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound Name5-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]-1,2-thiazole-3-carboxamide
PubChem CID73412700
Molecular FormulaC13H7F3N2O2S
Molecular Weight312.27 g/mol
Exact Mass312.02
IUPAC Name5-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]-1,2-thiazole-3-carboxamide
SMILESNC(=O)c1cc(C(=O)C=Cc2ccc(F)c(F)c2F)sn1
InChIInChI=1S/C13H7F3N2O2S/c14-7-3-1-6(11(15)12(7)16)2-4-9(19)10-5-8(13(17)20)18-21-10/h1-5H,(H2,17,20)
InChIKeyCCVVGNVQMVRZEX-UHFFFAOYSA-N
XLogP2.56
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]-1,2-thiazole-3-carboxamide?
The IUPAC name of 5-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]-1,2-thiazole-3-carboxamide (CID 73412700) is 5-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]-1,2-thiazole-3-carboxamide.
What is the SMILES notation for 5-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]-1,2-thiazole-3-carboxamide?
The canonical SMILES for 5-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]-1,2-thiazole-3-carboxamide is NC(=O)c1cc(C(=O)C=Cc2ccc(F)c(F)c2F)sn1.
What is the InChIKey of 5-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]-1,2-thiazole-3-carboxamide?
The InChIKey is CCVVGNVQMVRZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2S/c14-7-3-1-6(11(15)12(7)16)2-4-9(19)10-5-8(13(17)20)18-21-10/h1-5H,(H2,17,20).
What are the key properties of 5-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]-1,2-thiazole-3-carboxamide?
5-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]-1,2-thiazole-3-carboxamide has a molecular weight of 312.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3,4-trifluorophenyl)prop-2-enoyl]-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 73412700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).