3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide

C29H48N2O3S2 — CID 77144812

IUPAC3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCSC(C)(C)C(=O)N1CSCC1C(=O)Nc1cc(C)c(O)c(C)c1C
InChIInChI=1S/C29H48N2O3S2/c1-7-8-9-10-11-12-13-14-15-16-17-36-29(5,6)28(34)31-20-35-19-25(31)27(33)30-24-18-21(2)26(32)23(4)22(24)3/h18,25,32H,7-17,19-20H2,1-6H3,(H,30,33)
InChIKeyNPWMOCKBIPBRET-UHFFFAOYSA-N
MW536.85 g/mol
LogP7.59
Rot. Bonds15

About 3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide

3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 77144812) has the molecular formula C29H48N2O3S2 and a molecular weight of 536.85 g/mol. Its IUPAC name is 3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide
PubChem CID77144812
Molecular FormulaC29H48N2O3S2
Molecular Weight536.85 g/mol
Exact Mass536.31
IUPAC Name3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCSC(C)(C)C(=O)N1CSCC1C(=O)Nc1cc(C)c(O)c(C)c1C
InChIInChI=1S/C29H48N2O3S2/c1-7-8-9-10-11-12-13-14-15-16-17-36-29(5,6)28(34)31-20-35-19-25(31)27(33)30-24-18-21(2)26(32)23(4)22(24)3/h18,25,32H,7-17,19-20H2,1-6H3,(H,30,33)
InChIKeyNPWMOCKBIPBRET-UHFFFAOYSA-N
XLogP7.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.85
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide (CID 77144812) is 3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide is CCCCCCCCCCCCSC(C)(C)C(=O)N1CSCC1C(=O)Nc1cc(C)c(O)c(C)c1C.
What is the InChIKey of 3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is NPWMOCKBIPBRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O3S2/c1-7-8-9-10-11-12-13-14-15-16-17-36-29(5,6)28(34)31-20-35-19-25(31)27(33)30-24-18-21(2)26(32)23(4)22(24)3/h18,25,32H,7-17,19-20H2,1-6H3,(H,30,33).
What are the key properties of 3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide?
3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 536.85 g/mol, XLogP of 7.59, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-dodecylsulfanyl-2-methylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 77144812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).