2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one

C10H9ClN2O3S — CID 17385231

IUPAC2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one
SMILESCC1SC(c2ccc(Cl)c([N+](=O)[O-])c2)NC1=O
InChIInChI=1S/C10H9ClN2O3S/c1-5-9(14)12-10(17-5)6-2-3-7(11)8(4-6)13(15)16/h2-5,10H,1H3,(H,12,14)
InChIKeyDCKHEYVVZXJMCS-UHFFFAOYSA-N
MW272.71 g/mol
LogP2.50
Rot. Bonds2

About 2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one

2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one (PubChem CID 17385231) has the molecular formula C10H9ClN2O3S and a molecular weight of 272.71 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one
PubChem CID17385231
Molecular FormulaC10H9ClN2O3S
Molecular Weight272.71 g/mol
Exact Mass272.00
IUPAC Name2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one
SMILESCC1SC(c2ccc(Cl)c([N+](=O)[O-])c2)NC1=O
InChIInChI=1S/C10H9ClN2O3S/c1-5-9(14)12-10(17-5)6-2-3-7(11)8(4-6)13(15)16/h2-5,10H,1H3,(H,12,14)
InChIKeyDCKHEYVVZXJMCS-UHFFFAOYSA-N
XLogP2.50
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one (CID 17385231) is 2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one is CC1SC(c2ccc(Cl)c([N+](=O)[O-])c2)NC1=O.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is DCKHEYVVZXJMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O3S/c1-5-9(14)12-10(17-5)6-2-3-7(11)8(4-6)13(15)16/h2-5,10H,1H3,(H,12,14).
What are the key properties of 2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one?
2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 272.71 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 17385231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).