4-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine

C22H15BrF2N4S — CID 23968085

IUPAC4-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2ccccc2Br)cs/c1=N\c1ccc(F)cc1F)c1ccccn1
InChIInChI=1S/C22H15BrF2N4S/c1-14(19-8-4-5-11-26-19)28-29-21(16-6-2-3-7-17(16)23)13-30-22(29)27-20-10-9-15(24)12-18(20)25/h2-13H,1H3/b27-22-,28-14?
InChIKeyHFBNZQNXBNNLIR-ROYQPQNDSA-N
MW485.36 g/mol
LogP6.16
Rot. Bonds4

About 4-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine

4-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine (PubChem CID 23968085) has the molecular formula C22H15BrF2N4S and a molecular weight of 485.36 g/mol. Its IUPAC name is 4-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine
PubChem CID23968085
Molecular FormulaC22H15BrF2N4S
Molecular Weight485.36 g/mol
Exact Mass484.02
IUPAC Name4-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2ccccc2Br)cs/c1=N\c1ccc(F)cc1F)c1ccccn1
InChIInChI=1S/C22H15BrF2N4S/c1-14(19-8-4-5-11-26-19)28-29-21(16-6-2-3-7-17(16)23)13-30-22(29)27-20-10-9-15(24)12-18(20)25/h2-13H,1H3/b27-22-,28-14?
InChIKeyHFBNZQNXBNNLIR-ROYQPQNDSA-N
XLogP6.16
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.36
LogP ≤ 56.16
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-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of 4-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine (CID 23968085) is 4-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine is CC(=Nn1c(-c2ccccc2Br)cs/c1=N\c1ccc(F)cc1F)c1ccccn1.
What is the InChIKey of 4-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is HFBNZQNXBNNLIR-ROYQPQNDSA-N. The full InChI is InChI=1S/C22H15BrF2N4S/c1-14(19-8-4-5-11-26-19)28-29-21(16-6-2-3-7-17(16)23)13-30-22(29)27-20-10-9-15(24)12-18(20)25/h2-13H,1H3/b27-22-,28-14?.
What are the key properties of 4-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine?
4-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 485.36 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-N-(2,4-difluorophenyl)-3-(1-pyridin-2-ylethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 23968085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).