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

C18H22N2O4S — CID 3341993

IUPACethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2ccc(OC(C)C)cc2)n(C)c1C
InChIInChI=1S/C18H22N2O4S/c1-6-23-17(22)15-12(4)20(5)18(25-15)19-16(21)13-7-9-14(10-8-13)24-11(2)3/h7-11H,6H2,1-5H3/b19-18+
InChIKeyVOHMCOZJWMGMAQ-VHEBQXMUSA-N
MW362.45 g/mol
LogP3.10
Rot. Bonds5

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

ethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate (PubChem CID 3341993) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate
PubChem CID3341993
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nameethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2ccc(OC(C)C)cc2)n(C)c1C
InChIInChI=1S/C18H22N2O4S/c1-6-23-17(22)15-12(4)20(5)18(25-15)19-16(21)13-7-9-14(10-8-13)24-11(2)3/h7-11H,6H2,1-5H3/b19-18+
InChIKeyVOHMCOZJWMGMAQ-VHEBQXMUSA-N
XLogP3.10
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5-Dihydro-2-thiazolyl)-4-(1-methylethoxy)benzamide
CID 802126
4-methoxy-N-(3-methyl-2-thiazolylidene)benzamide
CID 2082412
[2-(4-Methoxy-benzoylamino)-4-oxo-4H-thiazol-5-ylidene]-acetic acid methyl ester
CID 135408459
(E)-methyl 2-(2-(4-methoxybenzamido)-4-oxothiazol-5(4H)-ylidene)acetate
CID 135486323
Ethyl 3,4-dimethyl-2-(3,4,5-trimethoxybenzoyl)imino-1,3-thiazole-5-carboxylate
CID 2326307
Methyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate
CID 2495626
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-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)-4-(trifluoromethoxy)benzamide
CID 53324934
2-((4-Amino-5-(4-ethoxybenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)hexanoic acid
CID 135541129
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxybenzamide
CID 803179
{2-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 4-ethoxybenzoate
CID 16026816

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate (CID 3341993) is ethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)c2ccc(OC(C)C)cc2)n(C)c1C.
What is the InChIKey of ethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate?
The InChIKey is VOHMCOZJWMGMAQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-6-23-17(22)15-12(4)20(5)18(25-15)19-16(21)13-7-9-14(10-8-13)24-11(2)3/h7-11H,6H2,1-5H3/b19-18+.
What are the key properties of ethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate?
ethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3341993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).