4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile

C21H18F3N3O2S — CID 155028050

IUPAC4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile
SMILESC=C/C(=C\C=C(/C)CN(c1ccc(C#N)cc1)c1nc(C=O)c(C)s1)OC(F)(F)F
InChIInChI=1S/C21H18F3N3O2S/c1-4-18(29-21(22,23)24)10-5-14(2)12-27(17-8-6-16(11-25)7-9-17)20-26-19(13-28)15(3)30-20/h4-10,13H,1,12H2,2-3H3/b14-5+,18-10+
InChIKeySNNRHAKBHOWDED-NCWXLEBASA-N
MW433.46 g/mol
LogP5.83
Rot. Bonds8

About 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile

4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile (PubChem CID 155028050) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile
PubChem CID155028050
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile
SMILESC=C/C(=C\C=C(/C)CN(c1ccc(C#N)cc1)c1nc(C=O)c(C)s1)OC(F)(F)F
InChIInChI=1S/C21H18F3N3O2S/c1-4-18(29-21(22,23)24)10-5-14(2)12-27(17-8-6-16(11-25)7-9-17)20-26-19(13-28)15(3)30-20/h4-10,13H,1,12H2,2-3H3/b14-5+,18-10+
InChIKeySNNRHAKBHOWDED-NCWXLEBASA-N
XLogP5.83
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile?
The IUPAC name of 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile (CID 155028050) is 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile.
What is the SMILES notation for 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile?
The canonical SMILES for 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile is C=C/C(=C\C=C(/C)CN(c1ccc(C#N)cc1)c1nc(C=O)c(C)s1)OC(F)(F)F.
What is the InChIKey of 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile?
The InChIKey is SNNRHAKBHOWDED-NCWXLEBASA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-4-18(29-21(22,23)24)10-5-14(2)12-27(17-8-6-16(11-25)7-9-17)20-26-19(13-28)15(3)30-20/h4-10,13H,1,12H2,2-3H3/b14-5+,18-10+.
What are the key properties of 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile?
4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile has a molecular weight of 433.46 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hepta-2,4,6-trienyl]amino]benzonitrile is sourced from PubChem (CID 155028050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).