N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine

C19H16ClFN2S — CID 3999166

IUPACN-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(-c3ccccc3F)n2C2CC2)cc1Cl
InChIInChI=1S/C19H16ClFN2S/c1-12-6-7-13(10-16(12)20)22-19-23(14-8-9-14)18(11-24-19)15-4-2-3-5-17(15)21/h2-7,10-11,14H,8-9H2,1H3/b22-19-
InChIKeyBVMVJEJQIZWCBX-QOCHGBHMSA-N
MW358.87 g/mol
LogP5.88
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine

N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine (PubChem CID 3999166) has the molecular formula C19H16ClFN2S and a molecular weight of 358.87 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine
PubChem CID3999166
Molecular FormulaC19H16ClFN2S
Molecular Weight358.87 g/mol
Exact Mass358.07
IUPAC NameN-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(-c3ccccc3F)n2C2CC2)cc1Cl
InChIInChI=1S/C19H16ClFN2S/c1-12-6-7-13(10-16(12)20)22-19-23(14-8-9-14)18(11-24-19)15-4-2-3-5-17(15)21/h2-7,10-11,14H,8-9H2,1H3/b22-19-
InChIKeyBVMVJEJQIZWCBX-QOCHGBHMSA-N
XLogP5.88
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.87
LogP ≤ 55.88
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 N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine (CID 3999166) is N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine is Cc1ccc(/N=c2\scc(-c3ccccc3F)n2C2CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine?
The InChIKey is BVMVJEJQIZWCBX-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16ClFN2S/c1-12-6-7-13(10-16(12)20)22-19-23(14-8-9-14)18(11-24-19)15-4-2-3-5-17(15)21/h2-7,10-11,14H,8-9H2,1H3/b22-19-.
What are the key properties of N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine?
N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 358.87 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 3999166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).