ethyl 2-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

C16H15ClN2O3S — CID 1082195

IUPACethyl 2-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)/C=C/c2ccccc2Cl)n1
InChIInChI=1S/C16H15ClN2O3S/c1-2-22-15(21)9-12-10-23-16(18-12)19-14(20)8-7-11-5-3-4-6-13(11)17/h3-8,10H,2,9H2,1H3,(H,18,19,20)/b8-7+
InChIKeyOBPZXQPDHJXIEU-BQYQJAHWSA-N
MW350.83 g/mol
LogP3.55
Rot. Bonds6

About ethyl 2-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 1082195) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is ethyl 2-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID1082195
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Nameethyl 2-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)/C=C/c2ccccc2Cl)n1
InChIInChI=1S/C16H15ClN2O3S/c1-2-22-15(21)9-12-10-23-16(18-12)19-14(20)8-7-11-5-3-4-6-13(11)17/h3-8,10H,2,9H2,1H3,(H,18,19,20)/b8-7+
InChIKeyOBPZXQPDHJXIEU-BQYQJAHWSA-N
XLogP3.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.55
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

Methyl 2-{[3-(2-chlorophenyl)acryloyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 886106
[2-(4-Chloro-benzoylamino)-thiazol-4-yl]-acetic acid
CID 677042
{2-[(2-Chlorobenzoyl)amino]-1,3-thiazol-4-YL}acetic acid
CID 677044
ethyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1291022
Ethyl [2-({[(4-chlorobenzoyl)amino]carbonothioyl}amino)-1,3-thiazol-4-yl]acetate
CID 1322118
[2-(3-Phenyl-acryloylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 1556124
ethyl 2-{2-[(2Z)-3-(2-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl}acetate
CID 1556125
ethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 2408873
Ethyl 2-[2-(2-phenylacetamido)-1,3-thiazol-4-yl]acetate
CID 702939
[2-(3-Phenyl-propionylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 702951
Ethyl {2-[(3-chlorobenzoyl)amino]-1,3-thiazol-4-yl}acetate
CID 703563
Ethyl 2-[2-[[2-(4-chlorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 3826746

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (CID 1082195) is ethyl 2-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccccc2Cl)n1.
What is the InChIKey of ethyl 2-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is OBPZXQPDHJXIEU-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-2-22-15(21)9-12-10-23-16(18-12)19-14(20)8-7-11-5-3-4-6-13(11)17/h3-8,10H,2,9H2,1H3,(H,18,19,20)/b8-7+.
What are the key properties of ethyl 2-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 350.83 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 1082195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).