methyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate

C22H18ClN3O4S — CID 3523867

IUPACmethyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC=C(C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C22H18ClN3O4S/c1-28-19-8-16(22(27)30-3)17(9-20(19)29-2)25-11-14(10-24)21-26-18(12-31-21)13-4-6-15(23)7-5-13/h4-9,11-12,25H,1-3H3
InChIKeyBKTPCIKMQBVFQM-UHFFFAOYSA-N
MW455.92 g/mol
LogP5.24
Rot. Bonds7

About methyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate (PubChem CID 3523867) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is methyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate
PubChem CID3523867
Molecular FormulaC22H18ClN3O4S
Molecular Weight455.92 g/mol
Exact Mass455.07
IUPAC Namemethyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC=C(C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C22H18ClN3O4S/c1-28-19-8-16(22(27)30-3)17(9-20(19)29-2)25-11-14(10-24)21-26-18(12-31-21)13-4-6-15(23)7-5-13/h4-9,11-12,25H,1-3H3
InChIKeyBKTPCIKMQBVFQM-UHFFFAOYSA-N
XLogP5.24
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,5-dimethoxyanilino)prop-2-enenitrile
CID 3480544
(E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 1390446
3-(5-chloro-2-methoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3730153
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyanilino)prop-2-enenitrile
CID 3453185
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methoxydibenzofuran-3-yl)amino]prop-2-enenitrile
CID 6294150
3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3687208
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110531656
dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate
CID 1416018
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile
CID 6000411
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253295
(E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2856361
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 6259817

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate (CID 3523867) is methyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC=C(C#N)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of methyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is BKTPCIKMQBVFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c1-28-19-8-16(22(27)30-3)17(9-20(19)29-2)25-11-14(10-24)21-26-18(12-31-21)13-4-6-15(23)7-5-13/h4-9,11-12,25H,1-3H3.
What are the key properties of methyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 455.92 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 3523867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).