4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine

C28H27N3O2S — CID 23936372

IUPAC4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine
SMILESCC(C)c1ccccc1/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1C1CCCc2ccccc21
InChIInChI=1S/C28H27N3O2S/c1-19(2)23-13-5-6-15-25(23)29-28-30(26-16-8-10-20-9-3-4-14-24(20)26)27(18-34-28)21-11-7-12-22(17-21)31(32)33/h3-7,9,11-15,17-19,26H,8,10,16H2,1-2H3/b29-28-
InChIKeyCGKPIKDHIAGFRT-ZIADKAODSA-N
MW469.61 g/mol
LogP7.41
Rot. Bonds5

About 4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine

4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine (PubChem CID 23936372) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine
PubChem CID23936372
Molecular FormulaC28H27N3O2S
Molecular Weight469.61 g/mol
Exact Mass469.18
IUPAC Name4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine
SMILESCC(C)c1ccccc1/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1C1CCCc2ccccc21
InChIInChI=1S/C28H27N3O2S/c1-19(2)23-13-5-6-15-25(23)29-28-30(26-16-8-10-20-9-3-4-14-24(20)26)27(18-34-28)21-11-7-12-22(17-21)31(32)33/h3-7,9,11-15,17-19,26H,8,10,16H2,1-2H3/b29-28-
InChIKeyCGKPIKDHIAGFRT-ZIADKAODSA-N
XLogP7.41
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 57.41
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine (CID 23936372) is 4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine is CC(C)c1ccccc1/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1C1CCCc2ccccc21.
What is the InChIKey of 4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine?
The InChIKey is CGKPIKDHIAGFRT-ZIADKAODSA-N. The full InChI is InChI=1S/C28H27N3O2S/c1-19(2)23-13-5-6-15-25(23)29-28-30(26-16-8-10-20-9-3-4-14-24(20)26)27(18-34-28)21-11-7-12-22(17-21)31(32)33/h3-7,9,11-15,17-19,26H,8,10,16H2,1-2H3/b29-28-.
What are the key properties of 4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine?
4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine has a molecular weight of 469.61 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23936372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).