4-[[4-(3-bromophenyl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile

C23H14BrFN4S — CID 2385401

IUPAC4-[[4-(3-bromophenyl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESN#Cc1ccc(C=Nn2c(-c3cccc(Br)c3)cs/c2=N\c2ccccc2F)cc1
InChIInChI=1S/C23H14BrFN4S/c24-19-5-3-4-18(12-19)22-15-30-23(28-21-7-2-1-6-20(21)25)29(22)27-14-17-10-8-16(13-26)9-11-17/h1-12,14-15H/b27-14?,28-23-
InChIKeySOZVKAJBSLAKKF-BWXTTYFESA-N
MW477.36 g/mol
LogP6.10
Rot. Bonds4

About 4-[[4-(3-bromophenyl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile

4-[[4-(3-bromophenyl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile (PubChem CID 2385401) has the molecular formula C23H14BrFN4S and a molecular weight of 477.36 g/mol. Its IUPAC name is 4-[[4-(3-bromophenyl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(3-bromophenyl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
PubChem CID2385401
Molecular FormulaC23H14BrFN4S
Molecular Weight477.36 g/mol
Exact Mass476.01
IUPAC Name4-[[4-(3-bromophenyl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESN#Cc1ccc(C=Nn2c(-c3cccc(Br)c3)cs/c2=N\c2ccccc2F)cc1
InChIInChI=1S/C23H14BrFN4S/c24-19-5-3-4-18(12-19)22-15-30-23(28-21-7-2-1-6-20(21)25)29(22)27-14-17-10-8-16(13-26)9-11-17/h1-12,14-15H/b27-14?,28-23-
InChIKeySOZVKAJBSLAKKF-BWXTTYFESA-N
XLogP6.10
TPSA53.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-bromophenyl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The IUPAC name of 4-[[4-(3-bromophenyl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile (CID 2385401) is 4-[[4-(3-bromophenyl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(3-bromophenyl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The canonical SMILES for 4-[[4-(3-bromophenyl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile is N#Cc1ccc(C=Nn2c(-c3cccc(Br)c3)cs/c2=N\c2ccccc2F)cc1.
What is the InChIKey of 4-[[4-(3-bromophenyl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The InChIKey is SOZVKAJBSLAKKF-BWXTTYFESA-N. The full InChI is InChI=1S/C23H14BrFN4S/c24-19-5-3-4-18(12-19)22-15-30-23(28-21-7-2-1-6-20(21)25)29(22)27-14-17-10-8-16(13-26)9-11-17/h1-12,14-15H/b27-14?,28-23-.
What are the key properties of 4-[[4-(3-bromophenyl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
4-[[4-(3-bromophenyl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile has a molecular weight of 477.36 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-bromophenyl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile is sourced from PubChem (CID 2385401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).