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

C17H20N2O3S — CID 3689347

IUPACethyl 2-(3,4-dimethylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2ccc(C)c(C)c2)n(C)c1C
InChIInChI=1S/C17H20N2O3S/c1-6-22-16(21)14-12(4)19(5)17(23-14)18-15(20)13-8-7-10(2)11(3)9-13/h7-9H,6H2,1-5H3/b18-17+
InChIKeyIQLLVBHAZRHUHM-ISLYRVAYSA-N
MW332.43 g/mol
LogP2.93
Rot. Bonds3

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

ethyl 2-(3,4-dimethylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 3689347) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID3689347
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl 2-(3,4-dimethylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2ccc(C)c(C)c2)n(C)c1C
InChIInChI=1S/C17H20N2O3S/c1-6-22-16(21)14-12(4)19(5)17(23-14)18-15(20)13-8-7-10(2)11(3)9-13/h7-9H,6H2,1-5H3/b18-17+
InChIKeyIQLLVBHAZRHUHM-ISLYRVAYSA-N
XLogP2.93
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.93
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 (Z)-2-((2,6-difluorobenzoyl)imino)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate
CID 4136965
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
5-Ethoxycarbonyl-3-cyclopropylmethyl-4-methyl-2-(3-trifluoromethylbenzoyl)imino-2,3-dihydrothiazole
CID 44443154
Ethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate
CID 3703213
N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,5-bis(trifluoromethyl)benzamide
CID 87519097
Ethyl 3,4-dimethyl-2-(naphthalene-1-carbonylimino)-1,3-thiazole-5-carboxylate
CID 4257941
Ethyl 2-(4-cyanobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 4249922
Ethyl 2-[2-(4-fluorophenyl)acetyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7597220
Ethyl 2-(4-methoxycarbonylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 3560206

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3,4-dimethylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (CID 3689347) is ethyl 2-(3,4-dimethylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-dimethylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3,4-dimethylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)c2ccc(C)c(C)c2)n(C)c1C.
What is the InChIKey of ethyl 2-(3,4-dimethylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is IQLLVBHAZRHUHM-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-6-22-16(21)14-12(4)19(5)17(23-14)18-15(20)13-8-7-10(2)11(3)9-13/h7-9H,6H2,1-5H3/b18-17+.
What are the key properties of ethyl 2-(3,4-dimethylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
ethyl 2-(3,4-dimethylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethylbenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3689347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).