2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate

C23H26ClNO5S — CID 5198932

IUPAC2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
SMILESCOc1cc(OC)cc(C(=O)N2C(C(=O)OCC(C)C)CSC2c2ccccc2Cl)c1
InChIInChI=1S/C23H26ClNO5S/c1-14(2)12-30-23(27)20-13-31-22(18-7-5-6-8-19(18)24)25(20)21(26)15-9-16(28-3)11-17(10-15)29-4/h5-11,14,20,22H,12-13H2,1-4H3
InChIKeyXQQGUNFLXPWLAQ-UHFFFAOYSA-N
MW463.98 g/mol
LogP4.81
Rot. Bonds7

About 2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate

2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 5198932) has the molecular formula C23H26ClNO5S and a molecular weight of 463.98 g/mol. Its IUPAC name is 2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
PubChem CID5198932
Molecular FormulaC23H26ClNO5S
Molecular Weight463.98 g/mol
Exact Mass463.12
IUPAC Name2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
SMILESCOc1cc(OC)cc(C(=O)N2C(C(=O)OCC(C)C)CSC2c2ccccc2Cl)c1
InChIInChI=1S/C23H26ClNO5S/c1-14(2)12-30-23(27)20-13-31-22(18-7-5-6-8-19(18)24)25(20)21(26)15-9-16(28-3)11-17(10-15)29-4/h5-11,14,20,22H,12-13H2,1-4H3
InChIKeyXQQGUNFLXPWLAQ-UHFFFAOYSA-N
XLogP4.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.98
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl 2-(2-chlorophenyl)-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42744591
2-methylpropyl 2-(2-chlorophenyl)-3-(3-methylbutanoyl)-1,3-thiazolidine-4-carboxylate
CID 42744586
2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42729397
(2R,4R)-2-(2-chlorophenyl)-3-(3-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 1051119
propyl 2-(2-chlorophenyl)-3-(naphthalene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 5203660
propyl (2S,4R)-3-benzoyl-2-(2-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 7231770
methyl 2-(2-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728767
methyl (2R,4R)-2-(2-chlorophenyl)-3-(4-iodobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 146026666
ethyl 2-(2-chlorophenyl)-3-(2-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728809
2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 3914027
methyl 2-(2-chlorophenyl)-3-[3-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42728775
(2S,4S)-3-(3,5-dimethoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7330974

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate (CID 5198932) is 2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate is COc1cc(OC)cc(C(=O)N2C(C(=O)OCC(C)C)CSC2c2ccccc2Cl)c1.
What is the InChIKey of 2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is XQQGUNFLXPWLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO5S/c1-14(2)12-30-23(27)20-13-31-22(18-7-5-6-8-19(18)24)25(20)21(26)15-9-16(28-3)11-17(10-15)29-4/h5-11,14,20,22H,12-13H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate?
2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 463.98 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2-chlorophenyl)-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 5198932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).