(2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid

C18H15ClN2O5S — CID 1264988

IUPAC(2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C(=O)N2[C@@H](C(=O)O)CS[C@@H]2c2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN2O5S/c1-10-6-7-11(8-14(10)21(25)26)16(22)20-15(18(23)24)9-27-17(20)12-4-2-3-5-13(12)19/h2-8,15,17H,9H2,1H3,(H,23,24)/t15-,17-/m1/s1
InChIKeyQQGWSJVHUOYLSA-NVXWUHKLSA-N
MW406.85 g/mol
LogP3.90
Rot. Bonds4

About (2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid

(2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 1264988) has the molecular formula C18H15ClN2O5S and a molecular weight of 406.85 g/mol. Its IUPAC name is (2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID1264988
Molecular FormulaC18H15ClN2O5S
Molecular Weight406.85 g/mol
Exact Mass406.04
IUPAC Name(2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C(=O)N2[C@@H](C(=O)O)CS[C@@H]2c2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN2O5S/c1-10-6-7-11(8-14(10)21(25)26)16(22)20-15(18(23)24)9-27-17(20)12-4-2-3-5-13(12)19/h2-8,15,17H,9H2,1H3,(H,23,24)/t15-,17-/m1/s1
InChIKeyQQGWSJVHUOYLSA-NVXWUHKLSA-N
XLogP3.90
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-2-(2-chlorophenyl)-3-(3-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 1051119
(2S,4S)-2-(2-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 7044376
methyl 2-(2-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728767
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 121192829
3-benzoyl-2-(2-chlorophenyl)-N-(4-methylphenyl)-1,3-thiazolidine-4-carboxamide
CID 42745243
propyl (2S,4R)-3-benzoyl-2-(2-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 7231770
methyl 2-(2-chlorophenyl)-3-[3-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42728775
propyl (2R,4S)-3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7482063
propyl 3-(4-methyl-3-nitrobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 5095024
(4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629388
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
[(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone
CID 1024667

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid (CID 1264988) is (2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(C(=O)N2[C@@H](C(=O)O)CS[C@@H]2c2ccccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QQGWSJVHUOYLSA-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H15ClN2O5S/c1-10-6-7-11(8-14(10)21(25)26)16(22)20-15(18(23)24)9-27-17(20)12-4-2-3-5-13(12)19/h2-8,15,17H,9H2,1H3,(H,23,24)/t15-,17-/m1/s1.
What are the key properties of (2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
(2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 406.85 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(2-chlorophenyl)-3-(4-methyl-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 1264988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).