(4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine

C9H10ClN3O4S — CID 125493217

IUPAC(4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine
SMILESO=[N+]([O-])c1cc(Cl)ccc1N[C@H]1CNS(=O)(=O)C1
InChIInChI=1S/C9H10ClN3O4S/c10-6-1-2-8(9(3-6)13(14)15)12-7-4-11-18(16,17)5-7/h1-3,7,11-12H,4-5H2/t7-/m0/s1
InChIKeyCRCBPDQZJFNGSB-ZETCQYMHSA-N
MW291.72 g/mol
LogP0.96
Rot. Bonds3

About (4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine

(4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine (PubChem CID 125493217) has the molecular formula C9H10ClN3O4S and a molecular weight of 291.72 g/mol. Its IUPAC name is (4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine.

Molecular Properties

Compound Name(4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine
PubChem CID125493217
Molecular FormulaC9H10ClN3O4S
Molecular Weight291.72 g/mol
Exact Mass291.01
IUPAC Name(4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine
SMILESO=[N+]([O-])c1cc(Cl)ccc1N[C@H]1CNS(=O)(=O)C1
InChIInChI=1S/C9H10ClN3O4S/c10-6-1-2-8(9(3-6)13(14)15)12-7-4-11-18(16,17)5-7/h1-3,7,11-12H,4-5H2/t7-/m0/s1
InChIKeyCRCBPDQZJFNGSB-ZETCQYMHSA-N
XLogP0.96
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.72
LogP ≤ 50.96
H-Bond Donors ≤ 52
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

N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine
CID 141428223
4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline
CID 43686373
N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine
CID 65081347
4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
CID 43317145
N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65470702
N-(4-bromo-2-nitrophenyl)-5-chloro-2,3-dihydro-1H-inden-2-amine
CID 115348913
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
CID 47157036
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
(2R,3S,4S,5S,6R)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7209507
4-chloro-N-(2-ethylcyclohexyl)-2-nitroaniline
CID 55223833
(2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7209508
4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline
CID 103703976

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine?
The IUPAC name of (4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine (CID 125493217) is (4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine.
What is the SMILES notation for (4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine?
The canonical SMILES for (4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine is O=[N+]([O-])c1cc(Cl)ccc1N[C@H]1CNS(=O)(=O)C1.
What is the InChIKey of (4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine?
The InChIKey is CRCBPDQZJFNGSB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10ClN3O4S/c10-6-1-2-8(9(3-6)13(14)15)12-7-4-11-18(16,17)5-7/h1-3,7,11-12H,4-5H2/t7-/m0/s1.
What are the key properties of (4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine?
(4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine has a molecular weight of 291.72 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine is sourced from PubChem (CID 125493217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).