4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine

C20H18ClN3O2S — CID 23931497

IUPAC4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccc(Cl)cc2)n1C1CCCC1
InChIInChI=1S/C20H18ClN3O2S/c21-15-11-9-14(10-12-15)19-13-27-20(23(19)16-5-1-2-6-16)22-17-7-3-4-8-18(17)24(25)26/h3-4,7-13,16H,1-2,5-6H2/b22-20-
InChIKeyNSPDRFPOVJJBTR-XDOYNYLZSA-N
MW399.90 g/mol
LogP6.13
Rot. Bonds4

About 4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine

4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23931497) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23931497
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccc(Cl)cc2)n1C1CCCC1
InChIInChI=1S/C20H18ClN3O2S/c21-15-11-9-14(10-12-15)19-13-27-20(23(19)16-5-1-2-6-16)22-17-7-3-4-8-18(17)24(25)26/h3-4,7-13,16H,1-2,5-6H2/b22-20-
InChIKeyNSPDRFPOVJJBTR-XDOYNYLZSA-N
XLogP6.13
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 56.13
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-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23912390
3-cyclohexyl-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23792013
3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
CID 23736664
3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23822632
3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23996195
3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 20994492
N-(2-chlorophenyl)-3-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-imine
CID 4263701
4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
CID 23821694
N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23820475
3-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23989799
N-(2-fluorophenyl)-4-(4-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine
CID 23854151
3-cyclopentyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-N-(4-nitronaphthalen-1-yl)-1,3-thiazol-2-imine
CID 174451931

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23931497) is 4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccc(Cl)cc2)n1C1CCCC1.
What is the InChIKey of 4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is NSPDRFPOVJJBTR-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c21-15-11-9-14(10-12-15)19-13-27-20(23(19)16-5-1-2-6-16)22-17-7-3-4-8-18(17)24(25)26/h3-4,7-13,16H,1-2,5-6H2/b22-20-.
What are the key properties of 4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 399.90 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23931497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).