ethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C16H14Cl2N2O3S — CID 1192974

IUPACethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2c(Cl)cccc2Cl)nc1C
InChIInChI=1S/C16H14Cl2N2O3S/c1-3-23-15(22)14-9(2)19-16(24-14)20-13(21)8-7-10-11(17)5-4-6-12(10)18/h4-8H,3H2,1-2H3,(H,19,20,21)/b8-7+
InChIKeyYQIQOKMNXABQCJ-BQYQJAHWSA-N
MW385.27 g/mol
LogP4.59
Rot. Bonds5

About ethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 1192974) has the molecular formula C16H14Cl2N2O3S and a molecular weight of 385.27 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID1192974
Molecular FormulaC16H14Cl2N2O3S
Molecular Weight385.27 g/mol
Exact Mass384.01
IUPAC Nameethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2c(Cl)cccc2Cl)nc1C
InChIInChI=1S/C16H14Cl2N2O3S/c1-3-23-15(22)14-9(2)19-16(24-14)20-13(21)8-7-10-11(17)5-4-6-12(10)18/h4-8H,3H2,1-2H3,(H,19,20,21)/b8-7+
InChIKeyYQIQOKMNXABQCJ-BQYQJAHWSA-N
XLogP4.59
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.59
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-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6016952
3-(2,6-dichlorophenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 897437
ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5189387
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1022746
ethyl 2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1178375
ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 27674714
ethyl 2-[2-(2,3-dichlorophenoxy)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 43077610
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4113800
N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 732578
ethyl 2-[(8-chloro-4-oxo-1H-quinoline-3-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39849526
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19171599

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 1192974) is ethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)/C=C/c2c(Cl)cccc2Cl)nc1C.
What is the InChIKey of ethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YQIQOKMNXABQCJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3S/c1-3-23-15(22)14-9(2)19-16(24-14)20-13(21)8-7-10-11(17)5-4-6-12(10)18/h4-8H,3H2,1-2H3,(H,19,20,21)/b8-7+.
What are the key properties of ethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 385.27 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 1192974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).