3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine

C25H30N4O2S — CID 23733070

IUPAC3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
SMILESCC(CCC(C)C)=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(C(C)C)cc1
InChIInChI=1S/C25H30N4O2S/c1-17(2)6-7-19(5)27-28-24(21-10-14-23(15-11-21)29(30)31)16-32-25(28)26-22-12-8-20(9-13-22)18(3)4/h8-18H,6-7H2,1-5H3/b26-25-,27-19?
InChIKeyWWJVSTKSAWHGSL-WYGTVELDSA-N
MW450.61 g/mol
LogP7.14
Rot. Bonds8

About 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine

3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine (PubChem CID 23733070) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
PubChem CID23733070
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
SMILESCC(CCC(C)C)=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(C(C)C)cc1
InChIInChI=1S/C25H30N4O2S/c1-17(2)6-7-19(5)27-28-24(21-10-14-23(15-11-21)29(30)31)16-32-25(28)26-22-12-8-20(9-13-22)18(3)4/h8-18H,6-7H2,1-5H3/b26-25-,27-19?
InChIKeyWWJVSTKSAWHGSL-WYGTVELDSA-N
XLogP7.14
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine (CID 23733070) is 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine is CC(CCC(C)C)=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(C(C)C)cc1.
What is the InChIKey of 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine?
The InChIKey is WWJVSTKSAWHGSL-WYGTVELDSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-17(2)6-7-19(5)27-28-24(21-10-14-23(15-11-21)29(30)31)16-32-25(28)26-22-12-8-20(9-13-22)18(3)4/h8-18H,6-7H2,1-5H3/b26-25-,27-19?.
What are the key properties of 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine?
3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine has a molecular weight of 450.61 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23733070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).