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

C16H15ClN2O3S — CID 3351926

IUPACethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C=Cc2cccc(Cl)c2)n1
InChIInChI=1S/C16H15ClN2O3S/c1-2-22-15(21)9-13-10-23-16(18-13)19-14(20)7-6-11-4-3-5-12(17)8-11/h3-8,10H,2,9H2,1H3,(H,18,19,20)
InChIKeyDQDFLAKMVMNGSJ-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.55
Rot. Bonds6

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

ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 3351926) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID3351926
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Nameethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C=Cc2cccc(Cl)c2)n1
InChIInChI=1S/C16H15ClN2O3S/c1-2-22-15(21)9-13-10-23-16(18-13)19-14(20)7-6-11-4-3-5-12(17)8-11/h3-8,10H,2,9H2,1H3,(H,18,19,20)
InChIKeyDQDFLAKMVMNGSJ-UHFFFAOYSA-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

ethyl 2-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180861
ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 5046142
(Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 2323320
ethyl 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1,3-thiazol-4-yl]acetate
CID 43422829
ethyl 2-[2-(4,4-dimethylpent-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 72689772
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 55492639
ethyl 2-[2-(prop-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 43622982
(Z)-3-(3-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 95296825
ethyl 2-[2-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 46416086
ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 2309599
ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 1083515

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate (CID 3351926) is ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C=Cc2cccc(Cl)c2)n1.
What is the InChIKey of ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is DQDFLAKMVMNGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-2-22-15(21)9-13-10-23-16(18-13)19-14(20)7-6-11-4-3-5-12(17)8-11/h3-8,10H,2,9H2,1H3,(H,18,19,20).
What are the key properties of ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-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-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 3351926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).