butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate

C19H26ClNO3S — CID 42745476

IUPACbutyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(CC(C)C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H26ClNO3S/c1-4-5-10-24-19(23)16-12-25-17(11-13(2)3)21(16)18(22)14-6-8-15(20)9-7-14/h6-9,13,16-17H,4-5,10-12H2,1-3H3
InChIKeyAAWAGSGXSWUQIZ-UHFFFAOYSA-N
MW383.94 g/mol
LogP4.61
Rot. Bonds7

About butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate

butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 42745476) has the molecular formula C19H26ClNO3S and a molecular weight of 383.94 g/mol. Its IUPAC name is butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
PubChem CID42745476
Molecular FormulaC19H26ClNO3S
Molecular Weight383.94 g/mol
Exact Mass383.13
IUPAC Namebutyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(CC(C)C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H26ClNO3S/c1-4-5-10-24-19(23)16-12-25-17(11-13(2)3)21(16)18(22)14-6-8-15(20)9-7-14/h6-9,13,16-17H,4-5,10-12H2,1-3H3
InChIKeyAAWAGSGXSWUQIZ-UHFFFAOYSA-N
XLogP4.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.94
LogP ≤ 54.61
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

N-butyl-3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42748224
butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate
CID 42729805
butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42745503
butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 7301832
butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7417425
butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42748893
butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 3561948
butyl 3-(2,4-dichlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylate
CID 42748997
3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42748228
butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 7232189
propyl 3-(2-methoxybenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745536
butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7328067

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate (CID 42745476) is butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSC(CC(C)C)N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is AAWAGSGXSWUQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO3S/c1-4-5-10-24-19(23)16-12-25-17(11-13(2)3)21(16)18(22)14-6-8-15(20)9-7-14/h6-9,13,16-17H,4-5,10-12H2,1-3H3.
What are the key properties of butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 383.94 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42745476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).