(4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid

C11H9ClN2O5S — CID 63659636

IUPAC(4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN2O5S/c12-6-2-1-3-7(14(18)19)9(6)10(15)13-5-20-4-8(13)11(16)17/h1-3,8H,4-5H2,(H,16,17)/t8-/m0/s1
InChIKeyCVDWPJVEFQTBHD-QMMMGPOBSA-N
MW316.72 g/mol
LogP1.85
Rot. Bonds3

About (4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63659636) has the molecular formula C11H9ClN2O5S and a molecular weight of 316.72 g/mol. Its IUPAC name is (4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID63659636
Molecular FormulaC11H9ClN2O5S
Molecular Weight316.72 g/mol
Exact Mass315.99
IUPAC Name(4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN2O5S/c12-6-2-1-3-7(14(18)19)9(6)10(15)13-5-20-4-8(13)11(16)17/h1-3,8H,4-5H2,(H,16,17)/t8-/m0/s1
InChIKeyCVDWPJVEFQTBHD-QMMMGPOBSA-N
XLogP1.85
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 51.85
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

1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372268
(4R)-3-(4-fluoro-3-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144842
2-chloro-6-nitrobenzoic acid
CID 170923318
(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
[2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 63659673
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2-chloro-6-nitrophenyl)methanone
CID 63762267
(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81120476
(4R)-3-(2-chloro-5-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 106500237
(4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143585
(4R)-3-(2,3,4,5,6-pentamethylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143747
3-(5-bromo-2-chlorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359168
2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681254

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid (CID 63659636) is (4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSCN1C(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of (4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CVDWPJVEFQTBHD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H9ClN2O5S/c12-6-2-1-3-7(14(18)19)9(6)10(15)13-5-20-4-8(13)11(16)17/h1-3,8H,4-5H2,(H,16,17)/t8-/m0/s1.
What are the key properties of (4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 316.72 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63659636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).