(2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid

C18H15ClFNO3S — CID 1051065

IUPAC(2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@@H](c2ccc(F)cc2)N1C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClFNO3S/c19-13-5-1-11(2-6-13)9-16(22)21-15(18(23)24)10-25-17(21)12-3-7-14(20)8-4-12/h1-8,15,17H,9-10H2,(H,23,24)/t15-,17-/m0/s1
InChIKeyPZWGTZHCYVYLRW-RDJZCZTQSA-N
MW379.84 g/mol
LogP3.75
Rot. Bonds4

About (2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid

(2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 1051065) has the molecular formula C18H15ClFNO3S and a molecular weight of 379.84 g/mol. Its IUPAC name is (2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID1051065
Molecular FormulaC18H15ClFNO3S
Molecular Weight379.84 g/mol
Exact Mass379.04
IUPAC Name(2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@@H](c2ccc(F)cc2)N1C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClFNO3S/c19-13-5-1-11(2-6-13)9-16(22)21-15(18(23)24)10-25-17(21)12-3-7-14(20)8-4-12/h1-8,15,17H,9-10H2,(H,23,24)/t15-,17-/m0/s1
InChIKeyPZWGTZHCYVYLRW-RDJZCZTQSA-N
XLogP3.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
CID 6961690
3-(3-chloropropanoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42727794
3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780328
2-(4-fluorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 42727747
ethyl 2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42727802
(2R,4R)-3-tert-butyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 141184962
(2S,4S)-3-(4-chlorobenzoyl)-2-(4-fluorophenyl)-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 1195491
(2R,4S)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 809627
(2R,4R)-3-(4-chlorobenzoyl)-2-(4-fluorophenyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide
CID 1195498
propyl 2-(3,4-dichlorophenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylate
CID 42729261
3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792492
3-(4-chlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutan-2-yl)-1,3-thiazolidine-4-carboxamide
CID 3939901

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid (CID 1051065) is (2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CS[C@@H](c2ccc(F)cc2)N1C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PZWGTZHCYVYLRW-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H15ClFNO3S/c19-13-5-1-11(2-6-13)9-16(22)21-15(18(23)24)10-25-17(21)12-3-7-14(20)8-4-12/h1-8,15,17H,9-10H2,(H,23,24)/t15-,17-/m0/s1.
What are the key properties of (2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 379.84 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-[2-(4-chlorophenyl)acetyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 1051065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).