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

C18H22N2O6S — CID 2326307

IUPACethyl 3,4-dimethyl-2-(3,4,5-trimethoxybenzoyl)imino-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)n(C)c1C
InChIInChI=1S/C18H22N2O6S/c1-7-26-17(22)15-10(2)20(3)18(27-15)19-16(21)11-8-12(23-4)14(25-6)13(9-11)24-5/h8-9H,7H2,1-6H3/b19-18+
InChIKeyWATAXJWZQCJLGM-VHEBQXMUSA-N
MW394.45 g/mol
LogP2.34
Rot. Bonds6

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

ethyl 3,4-dimethyl-2-(3,4,5-trimethoxybenzoyl)imino-1,3-thiazole-5-carboxylate (PubChem CID 2326307) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-2-(3,4,5-trimethoxybenzoyl)imino-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-2-(3,4,5-trimethoxybenzoyl)imino-1,3-thiazole-5-carboxylate
PubChem CID2326307
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Nameethyl 3,4-dimethyl-2-(3,4,5-trimethoxybenzoyl)imino-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)n(C)c1C
InChIInChI=1S/C18H22N2O6S/c1-7-26-17(22)15-10(2)20(3)18(27-15)19-16(21)11-8-12(23-4)14(25-6)13(9-11)24-5/h8-9H,7H2,1-6H3/b19-18+
InChIKeyWATAXJWZQCJLGM-VHEBQXMUSA-N
XLogP2.34
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate
CID 3341993
4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
CID 9101240
N-(4,5-dihydro-1,3-thiazol-2-yl)-3,4,5-triethoxybenzamide
CID 771169
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 3,4,5-trimethoxybenzoate
CID 2653827
7-ethyl 2-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-4H,6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate
CID 2984380
2-[(3-Methoxyphenyl)-oxomethyl]imino-3,4-dimethyl-5-thiazolecarboxylic acid ethyl ester
CID 3236505
ethyl (2Z)-2-[(3,4-dimethoxybenzoyl)imino]-3,4-dimethyl-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 3240209
N-[3-methyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-ylidene]benzamide
CID 73669852
4-methoxy-N-[3-methyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-ylidene]benzamide
CID 73669856
3,4,5-trimethoxy-N-[3-methyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-ylidene]benzamide
CID 73670025
(2-(methylthio)-4,5-dihydro-1H-imidazol-1-yl)(3,4,5-triethoxyphenyl)methanone
CID 3238906
{3-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 3,4,5-triethoxybenzoate
CID 16026786

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-2-(3,4,5-trimethoxybenzoyl)imino-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-2-(3,4,5-trimethoxybenzoyl)imino-1,3-thiazole-5-carboxylate (CID 2326307) is ethyl 3,4-dimethyl-2-(3,4,5-trimethoxybenzoyl)imino-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-2-(3,4,5-trimethoxybenzoyl)imino-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-2-(3,4,5-trimethoxybenzoyl)imino-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)n(C)c1C.
What is the InChIKey of ethyl 3,4-dimethyl-2-(3,4,5-trimethoxybenzoyl)imino-1,3-thiazole-5-carboxylate?
The InChIKey is WATAXJWZQCJLGM-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-7-26-17(22)15-10(2)20(3)18(27-15)19-16(21)11-8-12(23-4)14(25-6)13(9-11)24-5/h8-9H,7H2,1-6H3/b19-18+.
What are the key properties of ethyl 3,4-dimethyl-2-(3,4,5-trimethoxybenzoyl)imino-1,3-thiazole-5-carboxylate?
ethyl 3,4-dimethyl-2-(3,4,5-trimethoxybenzoyl)imino-1,3-thiazole-5-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-2-(3,4,5-trimethoxybenzoyl)imino-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2326307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).