methyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate

C23H23NO4S — CID 20649179

IUPACmethyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CC(C(C)=O)C(O)c2cncs2)cc1-c1ccccc1C
InChIInChI=1S/C23H23NO4S/c1-14-6-4-5-7-17(14)20-11-16(8-9-18(20)23(27)28-3)10-19(15(2)25)22(26)21-12-24-13-29-21/h4-9,11-13,19,22,26H,10H2,1-3H3
InChIKeyVZYPHNZRNLHBOP-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.39
Rot. Bonds7

About methyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate

methyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate (PubChem CID 20649179) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is methyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate
PubChem CID20649179
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Namemethyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CC(C(C)=O)C(O)c2cncs2)cc1-c1ccccc1C
InChIInChI=1S/C23H23NO4S/c1-14-6-4-5-7-17(14)20-11-16(8-9-18(20)23(27)28-3)10-19(15(2)25)22(26)21-12-24-13-29-21/h4-9,11-13,19,22,26H,10H2,1-3H3
InChIKeyVZYPHNZRNLHBOP-UHFFFAOYSA-N
XLogP4.39
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate 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 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate
CID 57234308
4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid
CID 59948548
1-[4-ethyl-2-(2-methylphenyl)phenyl]ethanone
CID 20665286
methyl 4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoate
CID 20649177
methyl 4-cyano-2-(2-methylphenyl)benzoate
CID 11615778
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963
2-[[4-[[3-cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 22014052
methyl 4-[3-(dibutylamino)-3-oxopropyl]-2-(2-methylphenyl)benzoate
CID 20699864
methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate
CID 59948421
4-(hydroxymethyl)-2-(2-methylphenyl)benzoic acid
CID 10633904
methyl 4-[[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoate
CID 59949039
methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91342603

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate (CID 20649179) is methyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(CC(C(C)=O)C(O)c2cncs2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate?
The InChIKey is VZYPHNZRNLHBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-14-6-4-5-7-17(14)20-11-16(8-9-18(20)23(27)28-3)10-19(15(2)25)22(26)21-12-24-13-29-21/h4-9,11-13,19,22,26H,10H2,1-3H3.
What are the key properties of methyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate?
methyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate has a molecular weight of 409.51 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[hydroxy(1,3-thiazol-5-yl)methyl]-3-oxobutyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 20649179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).