2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C12H13ClN2O5S — CID 53270575

IUPAC2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SC(c2cc(Cl)c([N+](=O)[O-])cc2O)NC1C(=O)O
InChIInChI=1S/C12H13ClN2O5S/c1-12(2)9(11(17)18)14-10(21-12)5-3-6(13)7(15(19)20)4-8(5)16/h3-4,9-10,14,16H,1-2H3,(H,17,18)
InChIKeyRNUVWVXLEUDWMY-UHFFFAOYSA-N
MW332.77 g/mol
LogP2.52
Rot. Bonds3

About 2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 53270575) has the molecular formula C12H13ClN2O5S and a molecular weight of 332.77 g/mol. Its IUPAC name is 2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID53270575
Molecular FormulaC12H13ClN2O5S
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Name2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SC(c2cc(Cl)c([N+](=O)[O-])cc2O)NC1C(=O)O
InChIInChI=1S/C12H13ClN2O5S/c1-12(2)9(11(17)18)14-10(21-12)5-3-6(13)7(15(19)20)4-8(5)16/h3-4,9-10,14,16H,1-2H3,(H,17,18)
InChIKeyRNUVWVXLEUDWMY-UHFFFAOYSA-N
XLogP2.52
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 53270564
(E)-3-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 177489426
1-(2-bromo-5-chloro-4-nitrophenyl)ethanone
CID 131491597
ethyl (Z)-2-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135528660
2-(4-chloro-5-cyclopropyl-2-nitrophenyl)acetic acid
CID 170578342
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
CID 57110147
2-azido-4-chloro-5-nitrophenol
CID 151690041
5-chloro-6-nitro-1,3-dihydrobenzimidazol-2-one
CID 14566226
(1S,2R,3R,4S,7S,8S,15S,16S)-1,4,5,6,7,11,16,17,18,19,19,20,20-tridecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
CID 99656392
2-(4-hydroxy-3-nitrophenyl)-1,3-thiazolidine-5-carboxylic acid
CID 607768
(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 53270575) is 2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC1(C)SC(c2cc(Cl)c([N+](=O)[O-])cc2O)NC1C(=O)O.
What is the InChIKey of 2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is RNUVWVXLEUDWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5S/c1-12(2)9(11(17)18)14-10(21-12)5-3-6(13)7(15(19)20)4-8(5)16/h3-4,9-10,14,16H,1-2H3,(H,17,18).
What are the key properties of 2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 332.77 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-hydroxy-4-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 53270575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).