5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol

C15H19N3O3S — CID 135856787

IUPAC5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol
SMILESCn1nc(-c2cc(O)c(O)c(O)c2)s/c1=N\C1CCCCC1
InChIInChI=1S/C15H19N3O3S/c1-18-15(16-10-5-3-2-4-6-10)22-14(17-18)9-7-11(19)13(21)12(20)8-9/h7-8,10,19-21H,2-6H2,1H3/b16-15-
InChIKeyMGDACKWJQPSPMO-NXVVXOECSA-N
MW321.40 g/mol
LogP2.50
Rot. Bonds2

About 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol

5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol (PubChem CID 135856787) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol.

Molecular Properties

Compound Name5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol
PubChem CID135856787
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol
SMILESCn1nc(-c2cc(O)c(O)c(O)c2)s/c1=N\C1CCCCC1
InChIInChI=1S/C15H19N3O3S/c1-18-15(16-10-5-3-2-4-6-10)22-14(17-18)9-7-11(19)13(21)12(20)8-9/h7-8,10,19-21H,2-6H2,1H3/b16-15-
InChIKeyMGDACKWJQPSPMO-NXVVXOECSA-N
XLogP2.50
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-{5-[(Z)-Cyclohexylimino]-4-methyl-4,5-dihydro-[1,3,4]thiadiazol-2-yl}-2-methoxy-benzene-1,3-diol
CID 6918641
3-{5-[(Z)-Cyclohexylimino]-4-methyl-4,5-dihydro-[1,3,4]thiadiazol-2-yl}-phenol
CID 9857161
4-{5-[(Z)-Cyclohexylimino]-4-methyl-4,5-dihydro-[1,3,4]thiadiazol-2-yl}-phenol
CID 135856791
5-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229638
4-((E)-(((E)-2-(Cyclohexylimino)-4-methylthiazol-3(2h)-yl)imino)methyl)benzene-1,2,3-triol
CID 135691163
4-[(E)-[2-cyclohexylimino-4-hydroxy-4-(trifluoromethyl)-1,3-thiazolidin-3-yl]iminomethyl]benzene-1,2,3-triol
CID 136229627
5-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,4-triol
CID 136229593
5-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,4-triol
CID 136229594
5-[(E)-(2-cyclohexylimino-4,5-dimethyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,4-triol
CID 136229598
4-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229610
5-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229615
4-[(E)-(2-cyclohexylimino-4,5-dimethyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229618

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol?
The IUPAC name of 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol (CID 135856787) is 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol.
What is the SMILES notation for 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol?
The canonical SMILES for 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol is Cn1nc(-c2cc(O)c(O)c(O)c2)s/c1=N\C1CCCCC1.
What is the InChIKey of 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol?
The InChIKey is MGDACKWJQPSPMO-NXVVXOECSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-18-15(16-10-5-3-2-4-6-10)22-14(17-18)9-7-11(19)13(21)12(20)8-9/h7-8,10,19-21H,2-6H2,1H3/b16-15-.
What are the key properties of 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol?
5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol has a molecular weight of 321.40 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2,3-triol is sourced from PubChem (CID 135856787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).