ethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

C14H16N2O3S — CID 748847

IUPACethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILES[H]/N=c1\sc(C(=O)OCC)c(C)n1-c1ccc(OC)cc1
InChIInChI=1S/C14H16N2O3S/c1-4-19-13(17)12-9(2)16(14(15)20-12)10-5-7-11(18-3)8-6-10/h5-8,15H,4H2,1-3H3/b15-14-
InChIKeyKHPHSWOODASBCY-PFONDFGASA-N
MW292.36 g/mol
LogP2.51
Rot. Bonds4

About ethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 748847) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID748847
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILES[H]/N=c1\sc(C(=O)OCC)c(C)n1-c1ccc(OC)cc1
InChIInChI=1S/C14H16N2O3S/c1-4-19-13(17)12-9(2)16(14(15)20-12)10-5-7-11(18-3)8-6-10/h5-8,15H,4H2,1-3H3/b15-14-
InChIKeyKHPHSWOODASBCY-PFONDFGASA-N
XLogP2.51
TPSA64.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(4-methoxyphenyl)-4-methyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 741661
2-[[3-(4-Methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetic acid ethyl ester
CID 2155316
2-((3-(4-Ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155337
Ethyl 2-((3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetate
CID 3243148
Ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 705131
3-(4-ethoxyphenyl)-2-(methylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756749
Methyl 2-((3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)propanoate
CID 3245247
2-Butenoicacid, 3-[(4-methoxyphenyl)amino]-, ethyl ester
CID 230369
2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135444473
N-(4-Methoxyphenyl)-2-[({3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]acetamide
CID 20961907
2-{[4-hydroxy-6-(methoxymethyl)pyrimidin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 135408446
2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 135422713

Frequently Asked Questions

What is the IUPAC name of ethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 748847) is ethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is [H]/N=c1\sc(C(=O)OCC)c(C)n1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is KHPHSWOODASBCY-PFONDFGASA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-4-19-13(17)12-9(2)16(14(15)20-12)10-5-7-11(18-3)8-6-10/h5-8,15H,4H2,1-3H3/b15-14-.
What are the key properties of ethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 748847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).