methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate

C26H26N2O4S — CID 67808922

IUPACmethyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(CC(=O)Nc2cccc(/C=C/c3nc(C4CCC4)cs3)c2)c(OC)c1
InChIInChI=1S/C26H26N2O4S/c1-31-23-14-20(26(30)32-2)11-10-19(23)15-24(29)27-21-8-3-5-17(13-21)9-12-25-28-22(16-33-25)18-6-4-7-18/h3,5,8-14,16,18H,4,6-7,15H2,1-2H3,(H,27,29)/b12-9+
InChIKeyGERPZVKHUFFXOK-FMIVXFBMSA-N
MW462.57 g/mol
LogP5.56
Rot. Bonds8

About methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate

methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate (PubChem CID 67808922) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate
PubChem CID67808922
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Namemethyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(CC(=O)Nc2cccc(/C=C/c3nc(C4CCC4)cs3)c2)c(OC)c1
InChIInChI=1S/C26H26N2O4S/c1-31-23-14-20(26(30)32-2)11-10-19(23)15-24(29)27-21-8-3-5-17(13-21)9-12-25-28-22(16-33-25)18-6-4-7-18/h3,5,8-14,16,18H,4,6-7,15H2,1-2H3,(H,27,29)/b12-9+
InChIKeyGERPZVKHUFFXOK-FMIVXFBMSA-N
XLogP5.56
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate
CID 54043596
methyl 3-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate
CID 67807566
2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid
CID 54540855
4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid
CID 54092237
3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid
CID 54069812
2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid
CID 19927496
methyl 3-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]benzoate
CID 17410752
methyl 3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]benzoate
CID 110766971
tert-butyl 4-[6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate
CID 163253222
methyl 3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 9123441
methyl 3-[(2-cyclobutylacetyl)amino]benzoate
CID 103706367
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]acetamide
CID 24506084

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate (CID 67808922) is methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate is COC(=O)c1ccc(CC(=O)Nc2cccc(/C=C/c3nc(C4CCC4)cs3)c2)c(OC)c1.
What is the InChIKey of methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate?
The InChIKey is GERPZVKHUFFXOK-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-31-23-14-20(26(30)32-2)11-10-19(23)15-24(29)27-21-8-3-5-17(13-21)9-12-25-28-22(16-33-25)18-6-4-7-18/h3,5,8-14,16,18H,4,6-7,15H2,1-2H3,(H,27,29)/b12-9+.
What are the key properties of methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate?
methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate has a molecular weight of 462.57 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate is sourced from PubChem (CID 67808922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).