4-[4-oxo-2-(4-phosphanylphenyl)-1,3-thiazolidin-3-yl]benzonitrile

C16H13N2OPS — CID 145367053

IUPAC4-[4-oxo-2-(4-phosphanylphenyl)-1,3-thiazolidin-3-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)CSC2c2ccc(P)cc2)cc1
InChIInChI=1S/C16H13N2OPS/c17-9-11-1-5-13(6-2-11)18-15(19)10-21-16(18)12-3-7-14(20)8-4-12/h1-8,16H,10,20H2
InChIKeyLMDLLZHIONRBBZ-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.84
Rot. Bonds2

About 4-[4-oxo-2-(4-phosphanylphenyl)-1,3-thiazolidin-3-yl]benzonitrile

4-[4-oxo-2-(4-phosphanylphenyl)-1,3-thiazolidin-3-yl]benzonitrile (PubChem CID 145367053) has the molecular formula C16H13N2OPS and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-[4-oxo-2-(4-phosphanylphenyl)-1,3-thiazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-oxo-2-(4-phosphanylphenyl)-1,3-thiazolidin-3-yl]benzonitrile
PubChem CID145367053
Molecular FormulaC16H13N2OPS
Molecular Weight312.33 g/mol
Exact Mass312.05
IUPAC Name4-[4-oxo-2-(4-phosphanylphenyl)-1,3-thiazolidin-3-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)CSC2c2ccc(P)cc2)cc1
InChIInChI=1S/C16H13N2OPS/c17-9-11-1-5-13(6-2-11)18-15(19)10-21-16(18)12-3-7-14(20)8-4-12/h1-8,16H,10,20H2
InChIKeyLMDLLZHIONRBBZ-UHFFFAOYSA-N
XLogP2.84
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-2-(4-phosphanylphenyl)-1,3-thiazolidin-3-yl]benzonitrile?
The IUPAC name of 4-[4-oxo-2-(4-phosphanylphenyl)-1,3-thiazolidin-3-yl]benzonitrile (CID 145367053) is 4-[4-oxo-2-(4-phosphanylphenyl)-1,3-thiazolidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-oxo-2-(4-phosphanylphenyl)-1,3-thiazolidin-3-yl]benzonitrile?
The canonical SMILES for 4-[4-oxo-2-(4-phosphanylphenyl)-1,3-thiazolidin-3-yl]benzonitrile is N#Cc1ccc(N2C(=O)CSC2c2ccc(P)cc2)cc1.
What is the InChIKey of 4-[4-oxo-2-(4-phosphanylphenyl)-1,3-thiazolidin-3-yl]benzonitrile?
The InChIKey is LMDLLZHIONRBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N2OPS/c17-9-11-1-5-13(6-2-11)18-15(19)10-21-16(18)12-3-7-14(20)8-4-12/h1-8,16H,10,20H2.
What are the key properties of 4-[4-oxo-2-(4-phosphanylphenyl)-1,3-thiazolidin-3-yl]benzonitrile?
4-[4-oxo-2-(4-phosphanylphenyl)-1,3-thiazolidin-3-yl]benzonitrile has a molecular weight of 312.33 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-2-(4-phosphanylphenyl)-1,3-thiazolidin-3-yl]benzonitrile is sourced from PubChem (CID 145367053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).