N-[(3-methoxy-5-methylphenyl)methyl]-3-methyl-4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide

C27H28N2O3S — CID 145366924

IUPACN-[(3-methoxy-5-methylphenyl)methyl]-3-methyl-4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1cc(C)cc(CNC(=O)c2ccc(N3C(=O)CSC3c3ccc(C)cc3)c(C)c2)c1
InChIInChI=1S/C27H28N2O3S/c1-17-5-7-21(8-6-17)27-29(25(30)16-33-27)24-10-9-22(13-19(24)3)26(31)28-15-20-11-18(2)12-23(14-20)32-4/h5-14,27H,15-16H2,1-4H3,(H,28,31)
InChIKeyVIAKJKMQIPRRIH-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.33
Rot. Bonds6

About N-[(3-methoxy-5-methylphenyl)methyl]-3-methyl-4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide

N-[(3-methoxy-5-methylphenyl)methyl]-3-methyl-4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide (PubChem CID 145366924) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[(3-methoxy-5-methylphenyl)methyl]-3-methyl-4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3-methoxy-5-methylphenyl)methyl]-3-methyl-4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
PubChem CID145366924
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC NameN-[(3-methoxy-5-methylphenyl)methyl]-3-methyl-4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1cc(C)cc(CNC(=O)c2ccc(N3C(=O)CSC3c3ccc(C)cc3)c(C)c2)c1
InChIInChI=1S/C27H28N2O3S/c1-17-5-7-21(8-6-17)27-29(25(30)16-33-27)24-10-9-22(13-19(24)3)26(31)28-15-20-11-18(2)12-23(14-20)32-4/h5-14,27H,15-16H2,1-4H3,(H,28,31)
InChIKeyVIAKJKMQIPRRIH-UHFFFAOYSA-N
XLogP5.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide
CID 130385994
methyl 4-[2-(4-methoxycarbonylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130386094
4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide
CID 130385708
4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)-3-methylbenzamide
CID 130385754
N-[3-[(2R)-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5-dimethoxybenzamide
CID 93125784
2-(4-fluorophenyl)-3-[2-methyl-4-(sulfinocarbamoyl)phenyl]-4-oxo-1,3-thiazolidine
CID 130428082
N-[2-(2-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide
CID 130385905
N-[4-[(2S)-3-(2,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide
CID 93125898
N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]ethenyl]-4-methoxybenzenesulfonamide
CID 145367079
propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385743
1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385606
methyl 3-methyl-4-(4-oxo-2-pyridin-3-yl-1,3-thiazolidin-3-yl)benzoate
CID 130385602

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-5-methylphenyl)methyl]-3-methyl-4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of N-[(3-methoxy-5-methylphenyl)methyl]-3-methyl-4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide (CID 145366924) is N-[(3-methoxy-5-methylphenyl)methyl]-3-methyl-4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for N-[(3-methoxy-5-methylphenyl)methyl]-3-methyl-4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for N-[(3-methoxy-5-methylphenyl)methyl]-3-methyl-4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide is COc1cc(C)cc(CNC(=O)c2ccc(N3C(=O)CSC3c3ccc(C)cc3)c(C)c2)c1.
What is the InChIKey of N-[(3-methoxy-5-methylphenyl)methyl]-3-methyl-4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is VIAKJKMQIPRRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-17-5-7-21(8-6-17)27-29(25(30)16-33-27)24-10-9-22(13-19(24)3)26(31)28-15-20-11-18(2)12-23(14-20)32-4/h5-14,27H,15-16H2,1-4H3,(H,28,31).
What are the key properties of N-[(3-methoxy-5-methylphenyl)methyl]-3-methyl-4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
N-[(3-methoxy-5-methylphenyl)methyl]-3-methyl-4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 460.60 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-5-methylphenyl)methyl]-3-methyl-4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 145366924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).