ethyl 3,4-dimethyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate

C17H18N2O3S — CID 7120760

IUPACethyl 3,4-dimethyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)/C=C/c2ccccc2)n(C)c1C
InChIInChI=1S/C17H18N2O3S/c1-4-22-16(21)15-12(2)19(3)17(23-15)18-14(20)11-10-13-8-6-5-7-9-13/h5-11H,4H2,1-3H3/b11-10+,18-17+
InChIKeyIIQXMYQYHFNGQZ-PPYCHTFHSA-N
MW330.41 g/mol
LogP2.71
Rot. Bonds4

About ethyl 3,4-dimethyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate

ethyl 3,4-dimethyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate (PubChem CID 7120760) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate
PubChem CID7120760
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Nameethyl 3,4-dimethyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)/C=C/c2ccccc2)n(C)c1C
InChIInChI=1S/C17H18N2O3S/c1-4-22-16(21)15-12(2)19(3)17(23-15)18-14(20)11-10-13-8-6-5-7-9-13/h5-11H,4H2,1-3H3/b11-10+,18-17+
InChIKeyIIQXMYQYHFNGQZ-PPYCHTFHSA-N
XLogP2.71
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 3250428
Ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate
CID 3656042
(Z)-ethyl 3,4-dimethyl-2-((3-methylbenzoyl)imino)-2,3-dihydrothiazole-5-carboxylate
CID 4141152
Ethyl 2-benzoylimino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 4456140
2-(dimethylamino)ethyl 2-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 158369597
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2603781
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-fluorophenyl)prop-2-enoate
CID 3384371
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-fluorophenyl)prop-2-enoate
CID 3578810
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 5810491
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 5866034
Ethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7597220
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767383

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate (CID 7120760) is ethyl 3,4-dimethyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)/C=C/c2ccccc2)n(C)c1C.
What is the InChIKey of ethyl 3,4-dimethyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate?
The InChIKey is IIQXMYQYHFNGQZ-PPYCHTFHSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-4-22-16(21)15-12(2)19(3)17(23-15)18-14(20)11-10-13-8-6-5-7-9-13/h5-11H,4H2,1-3H3/b11-10+,18-17+.
What are the key properties of ethyl 3,4-dimethyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate?
ethyl 3,4-dimethyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7120760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).