diethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate

C23H20ClN3O4S2 — CID 3747311

IUPACdiethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC=C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)c(C(=O)OCC)c1C
InChIInChI=1S/C23H20ClN3O4S2/c1-4-30-22(28)18-13(3)19(23(29)31-5-2)33-21(18)26-11-15(10-25)20-27-17(12-32-20)14-6-8-16(24)9-7-14/h6-9,11-12,26H,4-5H2,1-3H3
InChIKeyUQDXKKUQSZLJDS-UHFFFAOYSA-N
MW502.02 g/mol
LogP6.16
Rot. Bonds8

About diethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3747311) has the molecular formula C23H20ClN3O4S2 and a molecular weight of 502.02 g/mol. Its IUPAC name is diethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3747311
Molecular FormulaC23H20ClN3O4S2
Molecular Weight502.02 g/mol
Exact Mass501.06
IUPAC Namediethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC=C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)c(C(=O)OCC)c1C
InChIInChI=1S/C23H20ClN3O4S2/c1-4-30-22(28)18-13(3)19(23(29)31-5-2)33-21(18)26-11-15(10-25)20-27-17(12-32-20)14-6-8-16(24)9-7-14/h6-9,11-12,26H,4-5H2,1-3H3
InChIKeyUQDXKKUQSZLJDS-UHFFFAOYSA-N
XLogP6.16
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.02
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3840046
diethyl 5-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3719441
4-O-ethyl 2-O-methyl 5-[[(Z)-2-cyano-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2041427
4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3797117
4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3818507
ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate
CID 3717681
4-O-ethyl 2-O-methyl 5-[[2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4671390
2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 44614804
ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3731929
ethyl 2-[[2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3792853
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253295
2-O-tert-butyl 4-O-ethyl 5-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4916716

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3747311) is diethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC=C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is UQDXKKUQSZLJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S2/c1-4-30-22(28)18-13(3)19(23(29)31-5-2)33-21(18)26-11-15(10-25)20-27-17(12-32-20)14-6-8-16(24)9-7-14/h6-9,11-12,26H,4-5H2,1-3H3.
What are the key properties of diethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 502.02 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3747311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).