3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine

C22H22FN3O2S — CID 23736664

IUPAC3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccccc3F)n2C2CCCCCC2)c1
InChIInChI=1S/C22H22FN3O2S/c23-19-12-5-6-13-20(19)24-22-25(17-9-3-1-2-4-10-17)21(15-29-22)16-8-7-11-18(14-16)26(27)28/h5-8,11-15,17H,1-4,9-10H2/b24-22-
InChIKeyXMWWJWIUFBGIKI-GYHWCHFESA-N
MW411.50 g/mol
LogP6.39
Rot. Bonds4

About 3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine

3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23736664) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23736664
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccccc3F)n2C2CCCCCC2)c1
InChIInChI=1S/C22H22FN3O2S/c23-19-12-5-6-13-20(19)24-22-25(17-9-3-1-2-4-10-17)21(15-29-22)16-8-7-11-18(14-16)26(27)28/h5-8,11-15,17H,1-4,9-10H2/b24-22-
InChIKeyXMWWJWIUFBGIKI-GYHWCHFESA-N
XLogP6.39
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 20994492
3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23822632
3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23912390
3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
CID 23961064
4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23931497
N-(2-fluorophenyl)-4-(4-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine
CID 23854151
3-cyclohexyl-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23792013
4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine
CID 23936372
3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23996195
N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine
CID 23819153
N-(4-chlorophenyl)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine
CID 23995678
6-[3-cyclopropyl-2-(2-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23732729

Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine (CID 23736664) is 3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccccc3F)n2C2CCCCCC2)c1.
What is the InChIKey of 3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is XMWWJWIUFBGIKI-GYHWCHFESA-N. The full InChI is InChI=1S/C22H22FN3O2S/c23-19-12-5-6-13-20(19)24-22-25(17-9-3-1-2-4-10-17)21(15-29-22)16-8-7-11-18(14-16)26(27)28/h5-8,11-15,17H,1-4,9-10H2/b24-22-.
What are the key properties of 3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine?
3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 411.50 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23736664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).