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

C22H15F2N5O2S — CID 23878058

IUPACN-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(F)cc1F)c1cccnc1
InChIInChI=1S/C22H15F2N5O2S/c1-14(16-3-2-10-25-12-16)27-28-21(15-4-7-18(8-5-15)29(30)31)13-32-22(28)26-20-9-6-17(23)11-19(20)24/h2-13H,1H3/b26-22-,27-14?
InChIKeySZWYCFFOEDZPAY-YGBQXDCPSA-N
MW451.46 g/mol
LogP5.30
Rot. Bonds5

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

N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine (PubChem CID 23878058) has the molecular formula C22H15F2N5O2S and a molecular weight of 451.46 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine
PubChem CID23878058
Molecular FormulaC22H15F2N5O2S
Molecular Weight451.46 g/mol
Exact Mass451.09
IUPAC NameN-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(F)cc1F)c1cccnc1
InChIInChI=1S/C22H15F2N5O2S/c1-14(16-3-2-10-25-12-16)27-28-21(15-4-7-18(8-5-15)29(30)31)13-32-22(28)26-20-9-6-17(23)11-19(20)24/h2-13H,1H3/b26-22-,27-14?
InChIKeySZWYCFFOEDZPAY-YGBQXDCPSA-N
XLogP5.30
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine (CID 23878058) is N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine is CC(=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(F)cc1F)c1cccnc1.
What is the InChIKey of N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is SZWYCFFOEDZPAY-YGBQXDCPSA-N. The full InChI is InChI=1S/C22H15F2N5O2S/c1-14(16-3-2-10-25-12-16)27-28-21(15-4-7-18(8-5-15)29(30)31)13-32-22(28)26-20-9-6-17(23)11-19(20)24/h2-13H,1H3/b26-22-,27-14?.
What are the key properties of N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine?
N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 451.46 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 23878058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).