5-[[4-(dimethylamino)-2-hydroxy-3-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile

C15H13N9OS2 — CID 169013748

IUPAC5-[[4-(dimethylamino)-2-hydroxy-3-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(/N=N/c2ccc(N(C)C)c(/N=N/c3ncns3)c2O)c1C#N
InChIInChI=1S/C15H13N9OS2/c1-8-9(6-16)14(26-23-8)21-19-10-4-5-11(24(2)3)12(13(10)25)20-22-15-17-7-18-27-15/h4-5,7,25H,1-3H3/b21-19+,22-20+
InChIKeyCIROWUCIVCNMMV-FLFKKZLDSA-N
MW399.47 g/mol
LogP4.78
Rot. Bonds5

About 5-[[4-(dimethylamino)-2-hydroxy-3-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile

5-[[4-(dimethylamino)-2-hydroxy-3-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 169013748) has the molecular formula C15H13N9OS2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)-2-hydroxy-3-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[4-(dimethylamino)-2-hydroxy-3-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID169013748
Molecular FormulaC15H13N9OS2
Molecular Weight399.47 g/mol
Exact Mass399.07
IUPAC Name5-[[4-(dimethylamino)-2-hydroxy-3-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(/N=N/c2ccc(N(C)C)c(/N=N/c3ncns3)c2O)c1C#N
InChIInChI=1S/C15H13N9OS2/c1-8-9(6-16)14(26-23-8)21-19-10-4-5-11(24(2)3)12(13(10)25)20-22-15-17-7-18-27-15/h4-5,7,25H,1-3H3/b21-19+,22-20+
InChIKeyCIROWUCIVCNMMV-FLFKKZLDSA-N
XLogP4.78
TPSA135.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)-2-hydroxy-3-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[[4-(dimethylamino)-2-hydroxy-3-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile (CID 169013748) is 5-[[4-(dimethylamino)-2-hydroxy-3-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[[4-(dimethylamino)-2-hydroxy-3-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[[4-(dimethylamino)-2-hydroxy-3-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(/N=N/c2ccc(N(C)C)c(/N=N/c3ncns3)c2O)c1C#N.
What is the InChIKey of 5-[[4-(dimethylamino)-2-hydroxy-3-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is CIROWUCIVCNMMV-FLFKKZLDSA-N. The full InChI is InChI=1S/C15H13N9OS2/c1-8-9(6-16)14(26-23-8)21-19-10-4-5-11(24(2)3)12(13(10)25)20-22-15-17-7-18-27-15/h4-5,7,25H,1-3H3/b21-19+,22-20+.
What are the key properties of 5-[[4-(dimethylamino)-2-hydroxy-3-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile?
5-[[4-(dimethylamino)-2-hydroxy-3-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 399.47 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)-2-hydroxy-3-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 169013748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).