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

C21H15N3O2S — CID 2728245

IUPAC4-(3-nitrophenyl)-N,3-diphenyl-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccccc3)n2-c2ccccc2)c1
InChIInChI=1S/C21H15N3O2S/c25-24(26)19-13-7-8-16(14-19)20-15-27-21(22-17-9-3-1-4-10-17)23(20)18-11-5-2-6-12-18/h1-15H/b22-21-
InChIKeyYWBDWXCPZAGHNJ-DQRAZIAOSA-N
MW373.44 g/mol
LogP5.35
Rot. Bonds4

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

4-(3-nitrophenyl)-N,3-diphenyl-1,3-thiazol-2-imine (PubChem CID 2728245) has the molecular formula C21H15N3O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-N,3-diphenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3-nitrophenyl)-N,3-diphenyl-1,3-thiazol-2-imine
PubChem CID2728245
Molecular FormulaC21H15N3O2S
Molecular Weight373.44 g/mol
Exact Mass373.09
IUPAC Name4-(3-nitrophenyl)-N,3-diphenyl-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccccc3)n2-c2ccccc2)c1
InChIInChI=1S/C21H15N3O2S/c25-24(26)19-13-7-8-16(14-19)20-15-27-21(22-17-9-3-1-4-10-17)23(20)18-11-5-2-6-12-18/h1-15H/b22-21-
InChIKeyYWBDWXCPZAGHNJ-DQRAZIAOSA-N
XLogP5.35
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.44
LogP ≤ 55.35
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,3-diphenyl-1,3-thiazol-2-imine?
The IUPAC name of 4-(3-nitrophenyl)-N,3-diphenyl-1,3-thiazol-2-imine (CID 2728245) is 4-(3-nitrophenyl)-N,3-diphenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3-nitrophenyl)-N,3-diphenyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3-nitrophenyl)-N,3-diphenyl-1,3-thiazol-2-imine is O=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccccc3)n2-c2ccccc2)c1.
What is the InChIKey of 4-(3-nitrophenyl)-N,3-diphenyl-1,3-thiazol-2-imine?
The InChIKey is YWBDWXCPZAGHNJ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H15N3O2S/c25-24(26)19-13-7-8-16(14-19)20-15-27-21(22-17-9-3-1-4-10-17)23(20)18-11-5-2-6-12-18/h1-15H/b22-21-.
What are the key properties of 4-(3-nitrophenyl)-N,3-diphenyl-1,3-thiazol-2-imine?
4-(3-nitrophenyl)-N,3-diphenyl-1,3-thiazol-2-imine has a molecular weight of 373.44 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-N,3-diphenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 2728245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).