2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C17H18N2O3S — CID 99606126

IUPAC2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C)c(/C=C/C(=O)NCc2nc(C(=O)O)cs2)cc1C
InChIInChI=1S/C17H18N2O3S/c1-10-6-12(3)13(7-11(10)2)4-5-15(20)18-8-16-19-14(9-23-16)17(21)22/h4-7,9H,8H2,1-3H3,(H,18,20)(H,21,22)/b5-4+
InChIKeyATQCFEVUPGGJKP-SNAWJCMRSA-N
MW330.41 g/mol
LogP3.10
Rot. Bonds5

About 2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 99606126) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID99606126
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C)c(/C=C/C(=O)NCc2nc(C(=O)O)cs2)cc1C
InChIInChI=1S/C17H18N2O3S/c1-10-6-12(3)13(7-11(10)2)4-5-15(20)18-8-16-19-14(9-23-16)17(21)22/h4-7,9H,8H2,1-3H3,(H,18,20)(H,21,22)/b5-4+
InChIKeyATQCFEVUPGGJKP-SNAWJCMRSA-N
XLogP3.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.10
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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Related Compounds

2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 102558437
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CID 66380639
2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380470
2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 115909985
2-[[[(Z)-3-(4-methylphenyl)pent-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99605632
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[[(2-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345
2-[[(2,4-dimethylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378977
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
2-[[(3-methylpyridine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379682

Frequently Asked Questions

What is the IUPAC name of 2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 99606126) is 2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(C)c(/C=C/C(=O)NCc2nc(C(=O)O)cs2)cc1C.
What is the InChIKey of 2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ATQCFEVUPGGJKP-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-10-6-12(3)13(7-11(10)2)4-5-15(20)18-8-16-19-14(9-23-16)17(21)22/h4-7,9H,8H2,1-3H3,(H,18,20)(H,21,22)/b5-4+.
What are the key properties of 2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 99606126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).