butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate

C25H30ClNO3S — CID 42658113

IUPACbutyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C25H30ClNO3S/c1-3-5-8-18-11-13-19(14-12-18)23(28)27-22(25(29)30-15-6-4-2)17-31-24(27)20-9-7-10-21(26)16-20/h7,9-14,16,22,24H,3-6,8,15,17H2,1-2H3
InChIKeyFRFAMWUUVAWRSQ-UHFFFAOYSA-N
MW460.04 g/mol
LogP6.28
Rot. Bonds9

About butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate

butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 42658113) has the molecular formula C25H30ClNO3S and a molecular weight of 460.04 g/mol. Its IUPAC name is butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID42658113
Molecular FormulaC25H30ClNO3S
Molecular Weight460.04 g/mol
Exact Mass459.16
IUPAC Namebutyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C25H30ClNO3S/c1-3-5-8-18-11-13-19(14-12-18)23(28)27-22(25(29)30-15-6-4-2)17-31-24(27)20-9-7-10-21(26)16-20/h7,9-14,16,22,24H,3-6,8,15,17H2,1-2H3
InChIKeyFRFAMWUUVAWRSQ-UHFFFAOYSA-N
XLogP6.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.04
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42658103
butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 42729576
(4-butylphenyl)-[(2R)-2-(3-chlorophenyl)-1,3-thiazolidin-3-yl]methanone
CID 7419009
methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728012
butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate
CID 42729805
propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate
CID 3388333
propyl 3-(3-bromobenzoyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42729271
butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745476
butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7296605
3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide
CID 42743856
3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728488
butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415567

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate (CID 42658113) is butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccc(CCCC)cc1.
What is the InChIKey of butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is FRFAMWUUVAWRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO3S/c1-3-5-8-18-11-13-19(14-12-18)23(28)27-22(25(29)30-15-6-4-2)17-31-24(27)20-9-7-10-21(26)16-20/h7,9-14,16,22,24H,3-6,8,15,17H2,1-2H3.
What are the key properties of butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate?
butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 460.04 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42658113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).