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

C29H24N6O2S — CID 137228425

IUPAC4-[[4-[C-methyl-N-[[5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol
SMILESCC(=NN=c1sc(-c2ccc(C)cc2)nn1-c1ccccc1)c1ccc(/N=N/c2ccc(O)cc2O)cc1
InChIInChI=1S/C29H24N6O2S/c1-19-8-10-22(11-9-19)28-34-35(24-6-4-3-5-7-24)29(38-28)33-30-20(2)21-12-14-23(15-13-21)31-32-26-17-16-25(36)18-27(26)37/h3-18,36-37H,1-2H3/b30-20?,32-31+,33-29?
InChIKeyLKMRXFSRIMPEKC-CDTCEZHDSA-N
MW520.62 g/mol
LogP7.06
Rot. Bonds6

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

4-[[4-[C-methyl-N-[[5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol (PubChem CID 137228425) has the molecular formula C29H24N6O2S and a molecular weight of 520.62 g/mol. Its IUPAC name is 4-[[4-[C-methyl-N-[[5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[4-[C-methyl-N-[[5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol
PubChem CID137228425
Molecular FormulaC29H24N6O2S
Molecular Weight520.62 g/mol
Exact Mass520.17
IUPAC Name4-[[4-[C-methyl-N-[[5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol
SMILESCC(=NN=c1sc(-c2ccc(C)cc2)nn1-c1ccccc1)c1ccc(/N=N/c2ccc(O)cc2O)cc1
InChIInChI=1S/C29H24N6O2S/c1-19-8-10-22(11-9-19)28-34-35(24-6-4-3-5-7-24)29(38-28)33-30-20(2)21-12-14-23(15-13-21)31-32-26-17-16-25(36)18-27(26)37/h3-18,36-37H,1-2H3/b30-20?,32-31+,33-29?
InChIKeyLKMRXFSRIMPEKC-CDTCEZHDSA-N
XLogP7.06
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-{2-[1-(4-(2,4-Dihydroxyphenylazo)phenyl)ethylidene]hydrazono}-3-phenyl-5-(4-methoxyphenyl)-2,3-dihydro-[1,3,4]thiadiazole
CID 137228434
2-{2-[1-(4-(2,4-Dihydroxyphenylazo)phenyl)ethylidene]hydrazono}-3-(4-nitrophenyl)-5-phenyl-2,3-dihydro-[1,3,4]thiadiazole
CID 137228440

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[C-methyl-N-[[5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol?
The IUPAC name of 4-[[4-[C-methyl-N-[[5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol (CID 137228425) is 4-[[4-[C-methyl-N-[[5-(4-methylphenyl)-3-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-[[5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol?
The canonical SMILES for 4-[[4-[C-methyl-N-[[5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol is CC(=NN=c1sc(-c2ccc(C)cc2)nn1-c1ccccc1)c1ccc(/N=N/c2ccc(O)cc2O)cc1.
What is the InChIKey of 4-[[4-[C-methyl-N-[[5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol?
The InChIKey is LKMRXFSRIMPEKC-CDTCEZHDSA-N. The full InChI is InChI=1S/C29H24N6O2S/c1-19-8-10-22(11-9-19)28-34-35(24-6-4-3-5-7-24)29(38-28)33-30-20(2)21-12-14-23(15-13-21)31-32-26-17-16-25(36)18-27(26)37/h3-18,36-37H,1-2H3/b30-20?,32-31+,33-29?.
What are the key properties of 4-[[4-[C-methyl-N-[[5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol?
4-[[4-[C-methyl-N-[[5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol has a molecular weight of 520.62 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[C-methyl-N-[[5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol is sourced from PubChem (CID 137228425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).