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

C29H24N6O3S — CID 137228434

IUPAC4-[[4-[N-[[5-(4-methoxyphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]-C-methylcarbonimidoyl]phenyl]diazenyl]benzene-1,3-diol
SMILESCOc1ccc(-c2nn(-c3ccccc3)c(=NN=C(C)c3ccc(/N=N/c4ccc(O)cc4O)cc3)s2)cc1
InChIInChI=1S/C29H24N6O3S/c1-19(20-8-12-22(13-9-20)31-32-26-17-14-24(36)18-27(26)37)30-33-29-35(23-6-4-3-5-7-23)34-28(39-29)21-10-15-25(38-2)16-11-21/h3-18,36-37H,1-2H3/b30-19?,32-31+,33-29?
InChIKeySWNFEJVKAHLCAZ-SRBOXQMKSA-N
MW536.62 g/mol
LogP6.76
Rot. Bonds7

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

4-[[4-[N-[[5-(4-methoxyphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]-C-methylcarbonimidoyl]phenyl]diazenyl]benzene-1,3-diol (PubChem CID 137228434) has the molecular formula C29H24N6O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is 4-[[4-[N-[[5-(4-methoxyphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]-C-methylcarbonimidoyl]phenyl]diazenyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[4-[N-[[5-(4-methoxyphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]-C-methylcarbonimidoyl]phenyl]diazenyl]benzene-1,3-diol
PubChem CID137228434
Molecular FormulaC29H24N6O3S
Molecular Weight536.62 g/mol
Exact Mass536.16
IUPAC Name4-[[4-[N-[[5-(4-methoxyphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]-C-methylcarbonimidoyl]phenyl]diazenyl]benzene-1,3-diol
SMILESCOc1ccc(-c2nn(-c3ccccc3)c(=NN=C(C)c3ccc(/N=N/c4ccc(O)cc4O)cc3)s2)cc1
InChIInChI=1S/C29H24N6O3S/c1-19(20-8-12-22(13-9-20)31-32-26-17-14-24(36)18-27(26)37)30-33-29-35(23-6-4-3-5-7-23)34-28(39-29)21-10-15-25(38-2)16-11-21/h3-18,36-37H,1-2H3/b30-19?,32-31+,33-29?
InChIKeySWNFEJVKAHLCAZ-SRBOXQMKSA-N
XLogP6.76
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[N-[[5-(4-methoxyphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]-C-methylcarbonimidoyl]phenyl]diazenyl]benzene-1,3-diol?
The IUPAC name of 4-[[4-[N-[[5-(4-methoxyphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]-C-methylcarbonimidoyl]phenyl]diazenyl]benzene-1,3-diol (CID 137228434) is 4-[[4-[N-[[5-(4-methoxyphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]-C-methylcarbonimidoyl]phenyl]diazenyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[4-[N-[[5-(4-methoxyphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]-C-methylcarbonimidoyl]phenyl]diazenyl]benzene-1,3-diol?
The canonical SMILES for 4-[[4-[N-[[5-(4-methoxyphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]-C-methylcarbonimidoyl]phenyl]diazenyl]benzene-1,3-diol is COc1ccc(-c2nn(-c3ccccc3)c(=NN=C(C)c3ccc(/N=N/c4ccc(O)cc4O)cc3)s2)cc1.
What is the InChIKey of 4-[[4-[N-[[5-(4-methoxyphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]-C-methylcarbonimidoyl]phenyl]diazenyl]benzene-1,3-diol?
The InChIKey is SWNFEJVKAHLCAZ-SRBOXQMKSA-N. The full InChI is InChI=1S/C29H24N6O3S/c1-19(20-8-12-22(13-9-20)31-32-26-17-14-24(36)18-27(26)37)30-33-29-35(23-6-4-3-5-7-23)34-28(39-29)21-10-15-25(38-2)16-11-21/h3-18,36-37H,1-2H3/b30-19?,32-31+,33-29?.
What are the key properties of 4-[[4-[N-[[5-(4-methoxyphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]-C-methylcarbonimidoyl]phenyl]diazenyl]benzene-1,3-diol?
4-[[4-[N-[[5-(4-methoxyphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]-C-methylcarbonimidoyl]phenyl]diazenyl]benzene-1,3-diol has a molecular weight of 536.62 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[N-[[5-(4-methoxyphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]-C-methylcarbonimidoyl]phenyl]diazenyl]benzene-1,3-diol is sourced from PubChem (CID 137228434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).