2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid

C16H16N2O4S — CID 69147260

IUPAC2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccccc1C=C(NC(=O)c1sc(C)nc1C)C(=O)O
InChIInChI=1S/C16H16N2O4S/c1-9-14(23-10(2)17-9)15(19)18-12(16(20)21)8-11-6-4-5-7-13(11)22-3/h4-8H,1-3H3,(H,18,19)(H,20,21)
InChIKeyLLDUXUMTFCYCCY-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.62
Rot. Bonds5

About 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid

2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid (PubChem CID 69147260) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid
PubChem CID69147260
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccccc1C=C(NC(=O)c1sc(C)nc1C)C(=O)O
InChIInChI=1S/C16H16N2O4S/c1-9-14(23-10(2)17-9)15(19)18-12(16(20)21)8-11-6-4-5-7-13(11)22-3/h4-8H,1-3H3,(H,18,19)(H,20,21)
InChIKeyLLDUXUMTFCYCCY-UHFFFAOYSA-N
XLogP2.62
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(2-chlorobenzoyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid
CID 881673
N-(4-benzamido-2,5-dimethoxyphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 16644290
N-[(2-methoxyphenyl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 26734258
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110337125
N-[4-(2-methoxyphenoxy)but-2-ynyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 71802921
2-benzamido-3-(2-methoxyphenyl)prop-2-enoate
CID 3610354
N-[(Z)-3-(4-methoxyanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2189845
N-[(E)-3-(2-benzoylhydrazinyl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5336066
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
CID 20835181
N-(1,1-diphenylethyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 56522837
N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 139228873
2-methoxy-N-[(E)-3-(4-methoxyanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5341778

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid (CID 69147260) is 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid is COc1ccccc1C=C(NC(=O)c1sc(C)nc1C)C(=O)O.
What is the InChIKey of 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid?
The InChIKey is LLDUXUMTFCYCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-9-14(23-10(2)17-9)15(19)18-12(16(20)21)8-11-6-4-5-7-13(11)22-3/h4-8H,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid?
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid has a molecular weight of 332.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 69147260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).