4-[[4-[C-methyl-N-[[3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol

C28H21N7O4S — CID 137228440

About 4-[[4-[C-methyl-N-[[3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol

4-[[4-[C-methyl-N-[[3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol (PubChem CID 137228440) has the molecular formula C28H21N7O4S and a molecular weight of 551.59 g/mol. Its IUPAC name is 4-[[4-[C-methyl-N-[[3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[[4-[C-methyl-N-[[3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol
• PubChem CID: 137228440
• Molecular Formula: C28H21N7O4S
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.14
• IUPAC Name: 4-[[4-[C-methyl-N-[[3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol
• SMILES: CC(=NN=c1sc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1)c1ccc(/N=N/c2ccc(O)cc2O)cc1
• InChI: InChI=1S/C28H21N7O4S/c1-18(19-7-9-21(10-8-19)30-31-25-16-15-24(36)17-26(25)37)29-32-28-34(22-11-13-23(14-12-22)35(38)39)33-27(40-28)20-5-3-2-4-6-20/h2-17,36-37H,1H3/b29-18?,31-30+,32-28?
• InChIKey: ZAHFHDZCFQHROX-PMOGRVJFSA-N
• XLogP: 6.66
• TPSA: 150.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[C-methyl-N-[[3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol?

The IUPAC name of 4-[[4-[C-methyl-N-[[3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol (CID 137228440) is 4-[[4-[C-methyl-N-[[3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol.

What is the SMILES notation for 4-[[4-[C-methyl-N-[[3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol?

The canonical SMILES for 4-[[4-[C-methyl-N-[[3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol is CC(=NN=c1sc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1)c1ccc(/N=N/c2ccc(O)cc2O)cc1.

What is the InChIKey of 4-[[4-[C-methyl-N-[[3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol?

The InChIKey is ZAHFHDZCFQHROX-PMOGRVJFSA-N. The full InChI is InChI=1S/C28H21N7O4S/c1-18(19-7-9-21(10-8-19)30-31-25-16-15-24(36)17-26(25)37)29-32-28-34(22-11-13-23(14-12-22)35(38)39)33-27(40-28)20-5-3-2-4-6-20/h2-17,36-37H,1H3/b29-18?,31-30+,32-28?.

What are the key properties of 4-[[4-[C-methyl-N-[[3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol?

4-[[4-[C-methyl-N-[[3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol has a molecular weight of 551.59 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[C-methyl-N-[[3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol is sourced from PubChem (CID 137228440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).