methyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C15H13ClN2O3S — CID 886106

IUPACmethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)/C=C/c2ccccc2Cl)nc1C
InChIInChI=1S/C15H13ClN2O3S/c1-9-13(14(20)21-2)22-15(17-9)18-12(19)8-7-10-5-3-4-6-11(10)16/h3-8H,1-2H3,(H,17,18,19)/b8-7+
InChIKeyDELDAGGXFUWGNK-BQYQJAHWSA-N
MW336.80 g/mol
LogP3.54
Rot. Bonds4

About methyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 886106) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID886106
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Namemethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)/C=C/c2ccccc2Cl)nc1C
InChIInChI=1S/C15H13ClN2O3S/c1-9-13(14(20)21-2)22-15(17-9)18-12(19)8-7-10-5-3-4-6-11(10)16/h3-8H,1-2H3,(H,17,18,19)/b8-7+
InChIKeyDELDAGGXFUWGNK-BQYQJAHWSA-N
XLogP3.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

{2-[(E)-3-(2-Chloro-phenyl)-acryloylamino]-thiazol-4-yl}-acetic acid ethyl ester
CID 1082195
Ethyl 4-methyl-2-[(3-phenylpropanoyl)amino]-1,3-thiazole-5-carboxylate
CID 2072961
Ethyl 2-{[(4-fluorophenyl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 3921576
Ethyl 2-{[(benzoylamino)carbothioyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 782862
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 896898
Ethyl 2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 100253413
Ethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate
CID 118732509
ethyl 2-((2E)-3-phenylprop-2-enoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 681702
4-Methyl-2-[3-(4-methyl-benzoyl)-thioureido]-thiazole-5-carboxylic acid methyl ester
CID 739040
Methyl 4-methyl-2-{[3-(4-methylphenyl)acryloyl]amino}-1,3-thiazole-5-carboxylate
CID 896151
ethyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1291022
Methyl 2-({[(2-chlorobenzoyl)amino]carbonothioyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 1335979

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 886106) is methyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)/C=C/c2ccccc2Cl)nc1C.
What is the InChIKey of methyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DELDAGGXFUWGNK-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c1-9-13(14(20)21-2)22-15(17-9)18-12(19)8-7-10-5-3-4-6-11(10)16/h3-8H,1-2H3,(H,17,18,19)/b8-7+.
What are the key properties of methyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 336.80 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 886106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).