ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate

C18H22N2O5S2 — CID 7544102

IUPACethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)CCS(=O)(=O)c2ccc(C)cc2)n(C)c1C
InChIInChI=1S/C18H22N2O5S2/c1-5-25-17(22)16-13(3)20(4)18(26-16)19-15(21)10-11-27(23,24)14-8-6-12(2)7-9-14/h6-9H,5,10-11H2,1-4H3/b19-18+
InChIKeyXPHCONNZOOQBPZ-VHEBQXMUSA-N
MW410.52 g/mol
LogP2.17
Rot. Bonds6

About ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate

ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate (PubChem CID 7544102) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate
PubChem CID7544102
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Nameethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)CCS(=O)(=O)c2ccc(C)cc2)n(C)c1C
InChIInChI=1S/C18H22N2O5S2/c1-5-25-17(22)16-13(3)20(4)18(26-16)19-15(21)10-11-27(23,24)14-8-6-12(2)7-9-14/h6-9H,5,10-11H2,1-4H3/b19-18+
InChIKeyXPHCONNZOOQBPZ-VHEBQXMUSA-N
XLogP2.17
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methylbenzoyl)imino-1,3-thiazole-5-carboxylate
CID 3656042
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 7519885
3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7519883
ethyl 2-acetylimino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 5057306
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 40951683
3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41324106
N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 7519891
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408131
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028
3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951695
ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 5122885
3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951686

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate (CID 7544102) is ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)CCS(=O)(=O)c2ccc(C)cc2)n(C)c1C.
What is the InChIKey of ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate?
The InChIKey is XPHCONNZOOQBPZ-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-5-25-17(22)16-13(3)20(4)18(26-16)19-15(21)10-11-27(23,24)14-8-6-12(2)7-9-14/h6-9H,5,10-11H2,1-4H3/b19-18+.
What are the key properties of ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate?
ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7544102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).