[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone

C16H12Cl3N3OS — CID 16547352

IUPAC[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone
SMILESCc1ccccc1/N=C1\SCCN1C(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H12Cl3N3OS/c1-9-4-2-3-5-11(9)21-16-22(6-7-24-16)15(23)14-13(19)12(18)10(17)8-20-14/h2-5,8H,6-7H2,1H3/b21-16-
InChIKeyDTLVMOCBWDRXSV-PGMHBOJBSA-N
MW400.72 g/mol
LogP5.23
Rot. Bonds2

About [2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone

[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone (PubChem CID 16547352) has the molecular formula C16H12Cl3N3OS and a molecular weight of 400.72 g/mol. Its IUPAC name is [2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone
PubChem CID16547352
Molecular FormulaC16H12Cl3N3OS
Molecular Weight400.72 g/mol
Exact Mass398.98
IUPAC Name[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone
SMILESCc1ccccc1/N=C1\SCCN1C(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H12Cl3N3OS/c1-9-4-2-3-5-11(9)21-16-22(6-7-24-16)15(23)14-13(19)12(18)10(17)8-20-14/h2-5,8H,6-7H2,1H3/b21-16-
InChIKeyDTLVMOCBWDRXSV-PGMHBOJBSA-N
XLogP5.23
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.72
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone?
The IUPAC name of [2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone (CID 16547352) is [2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone.
What is the SMILES notation for [2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone?
The canonical SMILES for [2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone is Cc1ccccc1/N=C1\SCCN1C(=O)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of [2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone?
The InChIKey is DTLVMOCBWDRXSV-PGMHBOJBSA-N. The full InChI is InChI=1S/C16H12Cl3N3OS/c1-9-4-2-3-5-11(9)21-16-22(6-7-24-16)15(23)14-13(19)12(18)10(17)8-20-14/h2-5,8H,6-7H2,1H3/b21-16-.
What are the key properties of [2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone?
[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone has a molecular weight of 400.72 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3,4,5-trichloro-2-pyridinyl)methanone is sourced from PubChem (CID 16547352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).