5-(4-butylanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione

C20H22N2O2S — CID 5193553

IUPAC5-(4-butylanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
SMILESCCCCc1ccc(NC2SC(=O)N(c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C20H22N2O2S/c1-3-4-7-15-9-11-16(12-10-15)21-18-19(23)22(20(24)25-18)17-8-5-6-14(2)13-17/h5-6,8-13,18,21H,3-4,7H2,1-2H3
InChIKeyIYVGOOJRPLDXCN-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.98
Rot. Bonds6

About 5-(4-butylanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione

5-(4-butylanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 5193553) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 5-(4-butylanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-(4-butylanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
PubChem CID5193553
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name5-(4-butylanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
SMILESCCCCc1ccc(NC2SC(=O)N(c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C20H22N2O2S/c1-3-4-7-15-9-11-16(12-10-15)21-18-19(23)22(20(24)25-18)17-8-5-6-14(2)13-17/h5-6,8-13,18,21H,3-4,7H2,1-2H3
InChIKeyIYVGOOJRPLDXCN-UHFFFAOYSA-N
XLogP4.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butylanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-(4-butylanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione (CID 5193553) is 5-(4-butylanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-(4-butylanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-(4-butylanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione is CCCCc1ccc(NC2SC(=O)N(c3cccc(C)c3)C2=O)cc1.
What is the InChIKey of 5-(4-butylanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is IYVGOOJRPLDXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-3-4-7-15-9-11-16(12-10-15)21-18-19(23)22(20(24)25-18)17-8-5-6-14(2)13-17/h5-6,8-13,18,21H,3-4,7H2,1-2H3.
What are the key properties of 5-(4-butylanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione?
5-(4-butylanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 354.48 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylanilino)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5193553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).