3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid

C14H15BrClNO3S — CID 107986700

IUPAC3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C14H15BrClNO3S/c1-2-3-12-17(11(7-21-12)14(19)20)13(18)9-5-4-8(16)6-10(9)15/h4-6,11-12H,2-3,7H2,1H3,(H,19,20)
InChIKeySCCUXRPWOKBWAP-UHFFFAOYSA-N
MW392.70 g/mol
LogP3.87
Rot. Bonds4

About 3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 107986700) has the molecular formula C14H15BrClNO3S and a molecular weight of 392.70 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID107986700
Molecular FormulaC14H15BrClNO3S
Molecular Weight392.70 g/mol
Exact Mass390.96
IUPAC Name3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C14H15BrClNO3S/c1-2-3-12-17(11(7-21-12)14(19)20)13(18)9-5-4-8(16)6-10(9)15/h4-6,11-12H,2-3,7H2,1H3,(H,19,20)
InChIKeySCCUXRPWOKBWAP-UHFFFAOYSA-N
XLogP3.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.70
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxy-2-methylbenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 107670804
(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 809620
3-(3,4-difluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791881
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
butyl 3-(2,4-dichlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylate
CID 42748997
3-(2-hydroxy-5-iodobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 107731343
3-(3-chlorothiophene-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 80644761
3-(3-hydroxy-2-methylbenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 82810538
3-(3-fluoropyridine-4-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 64950865
3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63793099
3-(6-chloropyridine-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792745
3-(3-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63790988

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 107986700) is 3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1C(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of 3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SCCUXRPWOKBWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO3S/c1-2-3-12-17(11(7-21-12)14(19)20)13(18)9-5-4-8(16)6-10(9)15/h4-6,11-12H,2-3,7H2,1H3,(H,19,20).
What are the key properties of 3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 392.70 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 107986700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).