3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-2-imine

C19H18Cl2N2S — CID 2131714

IUPAC3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-2-imine
SMILESCCCCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1ccccc1
InChIInChI=1S/C19H18Cl2N2S/c1-2-3-11-23-18(16-10-9-14(20)12-17(16)21)13-24-19(23)22-15-7-5-4-6-8-15/h4-10,12-13H,2-3,11H2,1H3/b22-19-
InChIKeyOMRAMGDLAVYLFA-QOCHGBHMSA-N
MW377.34 g/mol
LogP6.56
Rot. Bonds5

About 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-2-imine

3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-2-imine (PubChem CID 2131714) has the molecular formula C19H18Cl2N2S and a molecular weight of 377.34 g/mol. Its IUPAC name is 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-2-imine
PubChem CID2131714
Molecular FormulaC19H18Cl2N2S
Molecular Weight377.34 g/mol
Exact Mass376.06
IUPAC Name3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-2-imine
SMILESCCCCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1ccccc1
InChIInChI=1S/C19H18Cl2N2S/c1-2-3-11-23-18(16-10-9-14(20)12-17(16)21)13-24-19(23)22-15-7-5-4-6-8-15/h4-10,12-13H,2-3,11H2,1H3/b22-19-
InChIKeyOMRAMGDLAVYLFA-QOCHGBHMSA-N
XLogP6.56
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.34
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-2-imine (CID 2131714) is 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-2-imine is CCCCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1ccccc1.
What is the InChIKey of 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-2-imine?
The InChIKey is OMRAMGDLAVYLFA-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H18Cl2N2S/c1-2-3-11-23-18(16-10-9-14(20)12-17(16)21)13-24-19(23)22-15-7-5-4-6-8-15/h4-10,12-13H,2-3,11H2,1H3/b22-19-.
What are the key properties of 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-2-imine?
3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 377.34 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 2131714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).