2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C17H18N2O3S — CID 99605632

IUPAC2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC/C(=C/C(=O)NCc1nc(C(=O)O)cs1)c1ccc(C)cc1
InChIInChI=1S/C17H18N2O3S/c1-3-12(13-6-4-11(2)5-7-13)8-15(20)18-9-16-19-14(10-23-16)17(21)22/h4-8,10H,3,9H2,1-2H3,(H,18,20)(H,21,22)/b12-8-
InChIKeyGZFXPMOUTXQUDG-WQLSENKSSA-N
MW330.41 g/mol
LogP3.26
Rot. Bonds6

About 2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 99605632) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID99605632
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC/C(=C/C(=O)NCc1nc(C(=O)O)cs1)c1ccc(C)cc1
InChIInChI=1S/C17H18N2O3S/c1-3-12(13-6-4-11(2)5-7-13)8-15(20)18-9-16-19-14(10-23-16)17(21)22/h4-8,10H,3,9H2,1-2H3,(H,18,20)(H,21,22)/b12-8-
InChIKeyGZFXPMOUTXQUDG-WQLSENKSSA-N
XLogP3.26
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 99605632) is 2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CC/C(=C/C(=O)NCc1nc(C(=O)O)cs1)c1ccc(C)cc1.
What is the InChIKey of 2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GZFXPMOUTXQUDG-WQLSENKSSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-3-12(13-6-4-11(2)5-7-13)8-15(20)18-9-16-19-14(10-23-16)17(21)22/h4-8,10H,3,9H2,1-2H3,(H,18,20)(H,21,22)/b12-8-.
What are the key properties of 2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 99605632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).