N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine

C13H13ClN2S — CID 2421043

IUPACN-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(C)cs/c1=N\c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2S/c1-3-8-16-10(2)9-17-13(16)15-12-6-4-11(14)5-7-12/h3-7,9H,1,8H2,2H3/b15-13-
InChIKeyZREVMYISDDSOKX-SQFISAMPSA-N
MW264.78 g/mol
LogP3.93
Rot. Bonds3

About N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine

N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 2421043) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID2421043
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC NameN-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(C)cs/c1=N\c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2S/c1-3-8-16-10(2)9-17-13(16)15-12-6-4-11(14)5-7-12/h3-7,9H,1,8H2,2H3/b15-13-
InChIKeyZREVMYISDDSOKX-SQFISAMPSA-N
XLogP3.93
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine (CID 2421043) is N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine is C=CCn1c(C)cs/c1=N\c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is ZREVMYISDDSOKX-SQFISAMPSA-N. The full InChI is InChI=1S/C13H13ClN2S/c1-3-8-16-10(2)9-17-13(16)15-12-6-4-11(14)5-7-12/h3-7,9H,1,8H2,2H3/b15-13-.
What are the key properties of N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine?
N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 264.78 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 2421043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).