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

C16H13ClN2O3S — CID 5055512

IUPAC3-(3-chloro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H13ClN2O3S/c1-10-5-6-12(8-14(10)17)18-15(20)9-23-16(18)11-3-2-4-13(7-11)19(21)22/h2-8,16H,9H2,1H3
InChIKeyWZQWPCGHRYDNOH-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.34
Rot. Bonds3

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

3-(3-chloro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 5055512) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID5055512
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Name3-(3-chloro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H13ClN2O3S/c1-10-5-6-12(8-14(10)17)18-15(20)9-23-16(18)11-3-2-4-13(7-11)19(21)22/h2-8,16H,9H2,1H3
InChIKeyWZQWPCGHRYDNOH-UHFFFAOYSA-N
XLogP4.34
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.34
H-Bond Donors ≤ 50
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 3-(3-chloro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one (CID 5055512) is 3-(3-chloro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is WZQWPCGHRYDNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c1-10-5-6-12(8-14(10)17)18-15(20)9-23-16(18)11-3-2-4-13(7-11)19(21)22/h2-8,16H,9H2,1H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
3-(3-chloro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one has a molecular weight of 348.81 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 5055512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).