(E)-3,4-diphenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine

C18H17N3S — CID 6223146

IUPAC(E)-3,4-diphenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
SMILESCC(C)=N/N=c1/scc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C18H17N3S/c1-14(2)19-20-18-21(16-11-7-4-8-12-16)17(13-22-18)15-9-5-3-6-10-15/h3-13H,1-2H3/b20-18+
InChIKeyMHJPJDZKBZTOKB-CZIZESTLSA-N
MW307.42 g/mol
LogP4.50
Rot. Bonds3

About (E)-3,4-diphenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine

(E)-3,4-diphenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine (PubChem CID 6223146) has the molecular formula C18H17N3S and a molecular weight of 307.42 g/mol. Its IUPAC name is (E)-3,4-diphenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-3,4-diphenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
PubChem CID6223146
Molecular FormulaC18H17N3S
Molecular Weight307.42 g/mol
Exact Mass307.11
IUPAC Name(E)-3,4-diphenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
SMILESCC(C)=N/N=c1/scc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C18H17N3S/c1-14(2)19-20-18-21(16-11-7-4-8-12-16)17(13-22-18)15-9-5-3-6-10-15/h3-13H,1-2H3/b20-18+
InChIKeyMHJPJDZKBZTOKB-CZIZESTLSA-N
XLogP4.50
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3,4-diphenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of (E)-3,4-diphenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine (CID 6223146) is (E)-3,4-diphenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-3,4-diphenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for (E)-3,4-diphenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine is CC(C)=N/N=c1/scc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of (E)-3,4-diphenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
The InChIKey is MHJPJDZKBZTOKB-CZIZESTLSA-N. The full InChI is InChI=1S/C18H17N3S/c1-14(2)19-20-18-21(16-11-7-4-8-12-16)17(13-22-18)15-9-5-3-6-10-15/h3-13H,1-2H3/b20-18+.
What are the key properties of (E)-3,4-diphenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
(E)-3,4-diphenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine has a molecular weight of 307.42 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-diphenyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 6223146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).