3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine

C29H24N4O2S — CID 23740403

IUPAC3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(-c2cs/c(=N\c3cccnc3)n2CCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H24N4O2S/c34-33(35)26-15-13-24(14-16-26)28-21-36-29(31-25-12-7-18-30-20-25)32(28)19-17-27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-16,18,20-21,27H,17,19H2/b31-29-
InChIKeySYOTUUFNYBMXIR-YCNYHXFESA-N
MW492.60 g/mol
LogP6.97
Rot. Bonds8

About 3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine

3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 23740403) has the molecular formula C29H24N4O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
PubChem CID23740403
Molecular FormulaC29H24N4O2S
Molecular Weight492.60 g/mol
Exact Mass492.16
IUPAC Name3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(-c2cs/c(=N\c3cccnc3)n2CCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H24N4O2S/c34-33(35)26-15-13-24(14-16-26)28-21-36-29(31-25-12-7-18-30-20-25)32(28)19-17-27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-16,18,20-21,27H,17,19H2/b31-29-
InChIKeySYOTUUFNYBMXIR-YCNYHXFESA-N
XLogP6.97
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
The IUPAC name of 3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 23740403) is 3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(-c2cs/c(=N\c3cccnc3)n2CCC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
The InChIKey is SYOTUUFNYBMXIR-YCNYHXFESA-N. The full InChI is InChI=1S/C29H24N4O2S/c34-33(35)26-15-13-24(14-16-26)28-21-36-29(31-25-12-7-18-30-20-25)32(28)19-17-27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-16,18,20-21,27H,17,19H2/b31-29-.
What are the key properties of 3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 492.60 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23740403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).