5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

C27H26N2O2S — CID 16633849

IUPAC5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2\SC(CC(=O)c3ccc(C)c(C)c3)C(=O)N2c2cccc(C)c2)c1
InChIInChI=1S/C27H26N2O2S/c1-17-7-5-9-22(13-17)28-27-29(23-10-6-8-18(2)14-23)26(31)25(32-27)16-24(30)21-12-11-19(3)20(4)15-21/h5-15,25H,16H2,1-4H3/b28-27-
InChIKeyAOHBXJPQGZQVQM-DQSJHHFOSA-N
MW442.58 g/mol
LogP6.33
Rot. Bonds5

About 5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 16633849) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is 5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID16633849
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2\SC(CC(=O)c3ccc(C)c(C)c3)C(=O)N2c2cccc(C)c2)c1
InChIInChI=1S/C27H26N2O2S/c1-17-7-5-9-22(13-17)28-27-29(23-10-6-8-18(2)14-23)26(31)25(32-27)16-24(30)21-12-11-19(3)20(4)15-21/h5-15,25H,16H2,1-4H3/b28-27-
InChIKeyAOHBXJPQGZQVQM-DQSJHHFOSA-N
XLogP6.33
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (CID 16633849) is 5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1cccc(/N=C2\SC(CC(=O)c3ccc(C)c(C)c3)C(=O)N2c2cccc(C)c2)c1.
What is the InChIKey of 5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is AOHBXJPQGZQVQM-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-17-7-5-9-22(13-17)28-27-29(23-10-6-8-18(2)14-23)26(31)25(32-27)16-24(30)21-12-11-19(3)20(4)15-21/h5-15,25H,16H2,1-4H3/b28-27-.
What are the key properties of 5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 442.58 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 16633849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).