4-[(E)-[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile

C21H12BrFN4S2 — CID 6904327

IUPAC4-[(E)-[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N/n2c(-c3ccc(Br)s3)cs/c2=N\c2ccccc2F)cc1
InChIInChI=1S/C21H12BrFN4S2/c22-20-10-9-19(29-20)18-13-28-21(26-17-4-2-1-3-16(17)23)27(18)25-12-15-7-5-14(11-24)6-8-15/h1-10,12-13H/b25-12+,26-21-
InChIKeyKIXPCHLIWVOFMA-AJUFRNJBSA-N
MW483.39 g/mol
LogP6.17
Rot. Bonds4

About 4-[(E)-[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile

4-[(E)-[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile (PubChem CID 6904327) has the molecular formula C21H12BrFN4S2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 4-[(E)-[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
PubChem CID6904327
Molecular FormulaC21H12BrFN4S2
Molecular Weight483.39 g/mol
Exact Mass481.97
IUPAC Name4-[(E)-[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N/n2c(-c3ccc(Br)s3)cs/c2=N\c2ccccc2F)cc1
InChIInChI=1S/C21H12BrFN4S2/c22-20-10-9-19(29-20)18-13-28-21(26-17-4-2-1-3-16(17)23)27(18)25-12-15-7-5-14(11-24)6-8-15/h1-10,12-13H/b25-12+,26-21-
InChIKeyKIXPCHLIWVOFMA-AJUFRNJBSA-N
XLogP6.17
TPSA53.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(E)-[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The IUPAC name of 4-[(E)-[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile (CID 6904327) is 4-[(E)-[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The canonical SMILES for 4-[(E)-[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile is N#Cc1ccc(/C=N/n2c(-c3ccc(Br)s3)cs/c2=N\c2ccccc2F)cc1.
What is the InChIKey of 4-[(E)-[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The InChIKey is KIXPCHLIWVOFMA-AJUFRNJBSA-N. The full InChI is InChI=1S/C21H12BrFN4S2/c22-20-10-9-19(29-20)18-13-28-21(26-17-4-2-1-3-16(17)23)27(18)25-12-15-7-5-14(11-24)6-8-15/h1-10,12-13H/b25-12+,26-21-.
What are the key properties of 4-[(E)-[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
4-[(E)-[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile has a molecular weight of 483.39 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile is sourced from PubChem (CID 6904327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).