1-[3-[(3E)-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenyl]ethanone

C21H16F3N3OS — CID 173040473

IUPAC1-[3-[(3E)-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C=C/C=N/Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1
InChIInChI=1S/C21H16F3N3OS/c1-14(28)17-6-2-4-15(12-17)5-3-11-25-27-20-26-19(13-29-20)16-7-9-18(10-8-16)21(22,23)24/h2-13H,1H3,(H,26,27)/b5-3?,25-11+
InChIKeySBLQWHPNRWDXRI-OLVMJTTBSA-N
MW415.44 g/mol
LogP6.14
Rot. Bonds6

About 1-[3-[(3E)-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenyl]ethanone

1-[3-[(3E)-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenyl]ethanone (PubChem CID 173040473) has the molecular formula C21H16F3N3OS and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[3-[(3E)-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3E)-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenyl]ethanone
PubChem CID173040473
Molecular FormulaC21H16F3N3OS
Molecular Weight415.44 g/mol
Exact Mass415.10
IUPAC Name1-[3-[(3E)-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C=C/C=N/Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1
InChIInChI=1S/C21H16F3N3OS/c1-14(28)17-6-2-4-15(12-17)5-3-11-25-27-20-26-19(13-29-20)16-7-9-18(10-8-16)21(22,23)24/h2-13H,1H3,(H,26,27)/b5-3?,25-11+
InChIKeySBLQWHPNRWDXRI-OLVMJTTBSA-N
XLogP6.14
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-[3-[(3E)-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenyl]ethanone?
The IUPAC name of 1-[3-[(3E)-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenyl]ethanone (CID 173040473) is 1-[3-[(3E)-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(3E)-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(3E)-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenyl]ethanone is CC(=O)c1cccc(C=C/C=N/Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1.
What is the InChIKey of 1-[3-[(3E)-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenyl]ethanone?
The InChIKey is SBLQWHPNRWDXRI-OLVMJTTBSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c1-14(28)17-6-2-4-15(12-17)5-3-11-25-27-20-26-19(13-29-20)16-7-9-18(10-8-16)21(22,23)24/h2-13H,1H3,(H,26,27)/b5-3?,25-11+.
What are the key properties of 1-[3-[(3E)-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenyl]ethanone?
1-[3-[(3E)-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenyl]ethanone has a molecular weight of 415.44 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3E)-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenyl]ethanone is sourced from PubChem (CID 173040473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).