3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C23H23Cl2N3O2S — CID 23996195

IUPAC3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccc(Cl)c(Cl)c3)n2C2CCCCCCC2)cc1
InChIInChI=1S/C23H23Cl2N3O2S/c24-20-13-10-17(14-21(20)25)26-23-27(18-6-4-2-1-3-5-7-18)22(15-31-23)16-8-11-19(12-9-16)28(29)30/h8-15,18H,1-7H2/b26-23-
InChIKeyOEVQQHKXCLSVAD-RWEWTDSWSA-N
MW476.43 g/mol
LogP7.95
Rot. Bonds4

About 3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23996195) has the molecular formula C23H23Cl2N3O2S and a molecular weight of 476.43 g/mol. Its IUPAC name is 3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23996195
Molecular FormulaC23H23Cl2N3O2S
Molecular Weight476.43 g/mol
Exact Mass475.09
IUPAC Name3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccc(Cl)c(Cl)c3)n2C2CCCCCCC2)cc1
InChIInChI=1S/C23H23Cl2N3O2S/c24-20-13-10-17(14-21(20)25)26-23-27(18-6-4-2-1-3-5-7-18)22(15-31-23)16-8-11-19(12-9-16)28(29)30/h8-15,18H,1-7H2/b26-23-
InChIKeyOEVQQHKXCLSVAD-RWEWTDSWSA-N
XLogP7.95
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.43
LogP ≤ 57.95
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-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23822632
3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 20994492
N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23820475
4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23931497
3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23912390
3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
CID 23736664
N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 135847481
3-cyclohexyl-N-(4-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-imine
CID 18812844
3-cyclopropyl-N,4-bis(4-methylphenyl)-1,3-thiazol-2-imine
CID 23765123
3-cyclopropyl-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine
CID 23994989
N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23880177
3-cyclopropyl-N-(3,5-dimethylphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-imine
CID 23879852

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23996195) is 3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccc(Cl)c(Cl)c3)n2C2CCCCCCC2)cc1.
What is the InChIKey of 3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is OEVQQHKXCLSVAD-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H23Cl2N3O2S/c24-20-13-10-17(14-21(20)25)26-23-27(18-6-4-2-1-3-5-7-18)22(15-31-23)16-8-11-19(12-9-16)28(29)30/h8-15,18H,1-7H2/b26-23-.
What are the key properties of 3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 476.43 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23996195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).