2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate

C22H23Cl2NO4S — CID 42729397

IUPAC2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate
SMILESCOc1ccc(C(=O)N2C(C(=O)OCC(C)C)CSC2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H23Cl2NO4S/c1-13(2)11-29-22(27)19-12-30-21(15-6-9-17(23)18(24)10-15)25(19)20(26)14-4-7-16(28-3)8-5-14/h4-10,13,19,21H,11-12H2,1-3H3
InChIKeyBBSURIMJYPPARE-UHFFFAOYSA-N
MW468.40 g/mol
LogP5.46
Rot. Bonds6

About 2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate

2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 42729397) has the molecular formula C22H23Cl2NO4S and a molecular weight of 468.40 g/mol. Its IUPAC name is 2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate
PubChem CID42729397
Molecular FormulaC22H23Cl2NO4S
Molecular Weight468.40 g/mol
Exact Mass467.07
IUPAC Name2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate
SMILESCOc1ccc(C(=O)N2C(C(=O)OCC(C)C)CSC2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H23Cl2NO4S/c1-13(2)11-29-22(27)19-12-30-21(15-6-9-17(23)18(24)10-15)25(19)20(26)14-4-7-16(28-3)8-5-14/h4-10,13,19,21H,11-12H2,1-3H3
InChIKeyBBSURIMJYPPARE-UHFFFAOYSA-N
XLogP5.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 5198932
methyl 2-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42729205
2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 3914027
propyl 2-(3,4-dichlorophenyl)-3-(3-methylbutanoyl)-1,3-thiazolidine-4-carboxylate
CID 42729277
2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42744591
propyl 3-(3-bromobenzoyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42729271
2-(3,4-dichlorophenyl)-3-(4-methylbenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 42744011
propyl 3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42729273
methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728012
butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7417425
ethyl 2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42727802
2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809698

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate (CID 42729397) is 2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate is COc1ccc(C(=O)N2C(C(=O)OCC(C)C)CSC2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is BBSURIMJYPPARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO4S/c1-13(2)11-29-22(27)19-12-30-21(15-6-9-17(23)18(24)10-15)25(19)20(26)14-4-7-16(28-3)8-5-14/h4-10,13,19,21H,11-12H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate?
2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 468.40 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42729397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).