2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one

C16H12ClN3O3S — CID 86261402

IUPAC2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccc(Cl)cc2)SC1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClN3O3S/c17-11-4-6-12(7-5-11)18-16-19-15(21)14(24-16)9-10-2-1-3-13(8-10)20(22)23/h1-8,14H,9H2,(H,18,19,21)
InChIKeyDPQWYLXGIKBTOQ-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.71
Rot. Bonds4

About 2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one

2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 86261402) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID86261402
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccc(Cl)cc2)SC1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClN3O3S/c17-11-4-6-12(7-5-11)18-16-19-15(21)14(24-16)9-10-2-1-3-13(8-10)20(22)23/h1-8,14H,9H2,(H,18,19,21)
InChIKeyDPQWYLXGIKBTOQ-UHFFFAOYSA-N
XLogP3.71
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one (CID 86261402) is 2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc(Cl)cc2)SC1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is DPQWYLXGIKBTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c17-11-4-6-12(7-5-11)18-16-19-15(21)14(24-16)9-10-2-1-3-13(8-10)20(22)23/h1-8,14H,9H2,(H,18,19,21).
What are the key properties of 2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 361.81 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 86261402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).