butyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate

C23H27ClN2O3S — CID 4305902

IUPACbutyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(c2ccccc2Cl)N1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C23H27ClN2O3S/c1-4-5-13-29-22(27)19-14-30-21(17-11-6-7-12-18(17)24)26(19)23(28)25-20-15(2)9-8-10-16(20)3/h6-12,19,21H,4-5,13-14H2,1-3H3,(H,25,28)
InChIKeyZLESCVGKYVGFKL-UHFFFAOYSA-N
MW447.00 g/mol
LogP5.95
Rot. Bonds6

About butyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate

butyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 4305902) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is butyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
PubChem CID4305902
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC Namebutyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(c2ccccc2Cl)N1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C23H27ClN2O3S/c1-4-5-13-29-22(27)19-14-30-21(17-11-6-7-12-18(17)24)26(19)23(28)25-20-15(2)9-8-10-16(20)3/h6-12,19,21H,4-5,13-14H2,1-3H3,(H,25,28)
InChIKeyZLESCVGKYVGFKL-UHFFFAOYSA-N
XLogP5.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.00
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate 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

ethyl 2-(2-chlorophenyl)-3-(phenylcarbamoyl)-1,3-thiazolidine-4-carboxylate
CID 42728826
butyl 2-(2-chlorophenyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate
CID 4552881
propyl (2R,4S)-2-(2-chlorophenyl)-3-hexanoyl-1,3-thiazolidine-4-carboxylate
CID 7439910
butyl 2-(2-chlorophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42744574
butyl 2-(2-chlorophenyl)-3-(2-phenylcyclopropanecarbonyl)-1,3-thiazolidine-4-carboxylate
CID 4020625
propyl (2S,4R)-3-benzoyl-2-(2-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 7231770
propyl (2R,4S)-2-(2-chlorophenyl)-3-(cyclobutanecarbonyl)-1,3-thiazolidine-4-carboxylate
CID 7416813
propyl 2-(2-chlorophenyl)-3-(naphthalene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 5203660
methyl 2-(2-chlorophenyl)-3-[(2-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 42728786
ethyl 2-(2-chlorophenyl)-3-(2-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728809
propan-2-yl (2S,4R)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate
CID 7482437
propan-2-yl (2R,4S)-2-(2-chlorophenyl)-3-heptanoyl-1,3-thiazolidine-4-carboxylate
CID 7482440

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate (CID 4305902) is butyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSC(c2ccccc2Cl)N1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of butyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is ZLESCVGKYVGFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-4-5-13-29-22(27)19-14-30-21(17-11-6-7-12-18(17)24)26(19)23(28)25-20-15(2)9-8-10-16(20)3/h6-12,19,21H,4-5,13-14H2,1-3H3,(H,25,28).
What are the key properties of butyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate?
butyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 447.00 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-chlorophenyl)-3-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 4305902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).