ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate

C16H18N2O3S — CID 3656042

IUPACethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2ccc(C)cc2)n(C)c1C
InChIInChI=1S/C16H18N2O3S/c1-5-21-15(20)13-11(3)18(4)16(22-13)17-14(19)12-8-6-10(2)7-9-12/h6-9H,5H2,1-4H3/b17-16+
InChIKeyPNLUJEMBRDLUML-WUKNDPDISA-N
MW318.40 g/mol
LogP2.62
Rot. Bonds3

About ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate

ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate (PubChem CID 3656042) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate
PubChem CID3656042
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2ccc(C)cc2)n(C)c1C
InChIInChI=1S/C16H18N2O3S/c1-5-21-15(20)13-11(3)18(4)16(22-13)17-14(19)12-8-6-10(2)7-9-12/h6-9H,5H2,1-4H3/b17-16+
InChIKeyPNLUJEMBRDLUML-WUKNDPDISA-N
XLogP2.62
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 5122885
ethyl 2-acetylimino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 5057306
ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate
CID 7544102
ethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8718097
ethyl 3,4-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-thiazole-5-carboxylate
CID 3608556
ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125397
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713472
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 3508105
ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 3595597

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate (CID 3656042) is ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)c2ccc(C)cc2)n(C)c1C.
What is the InChIKey of ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate?
The InChIKey is PNLUJEMBRDLUML-WUKNDPDISA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-5-21-15(20)13-11(3)18(4)16(22-13)17-14(19)12-8-6-10(2)7-9-12/h6-9H,5H2,1-4H3/b17-16+.
What are the key properties of ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate?
ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 2.62, 3 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-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3656042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).