4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol

C22H25N5O2S — CID 142522217

IUPAC4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol
SMILESCCc1ccc2nc(C(c3ccc(O)c(O)c3)n3cc(CCN(C)C)nn3)sc2c1
InChIInChI=1S/C22H25N5O2S/c1-4-14-5-7-17-20(11-14)30-22(23-17)21(15-6-8-18(28)19(29)12-15)27-13-16(24-25-27)9-10-26(2)3/h5-8,11-13,21,28-29H,4,9-10H2,1-3H3
InChIKeyYNAVOVQGVNIQFT-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.60
Rot. Bonds7

About 4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol

4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol (PubChem CID 142522217) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol
PubChem CID142522217
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol
SMILESCCc1ccc2nc(C(c3ccc(O)c(O)c3)n3cc(CCN(C)C)nn3)sc2c1
InChIInChI=1S/C22H25N5O2S/c1-4-14-5-7-17-20(11-14)30-22(23-17)21(15-6-8-18(28)19(29)12-15)27-13-16(24-25-27)9-10-26(2)3/h5-8,11-13,21,28-29H,4,9-10H2,1-3H3
InChIKeyYNAVOVQGVNIQFT-UHFFFAOYSA-N
XLogP3.60
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol?
The IUPAC name of 4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol (CID 142522217) is 4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol is CCc1ccc2nc(C(c3ccc(O)c(O)c3)n3cc(CCN(C)C)nn3)sc2c1.
What is the InChIKey of 4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol?
The InChIKey is YNAVOVQGVNIQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-4-14-5-7-17-20(11-14)30-22(23-17)21(15-6-8-18(28)19(29)12-15)27-13-16(24-25-27)9-10-26(2)3/h5-8,11-13,21,28-29H,4,9-10H2,1-3H3.
What are the key properties of 4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol?
4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol has a molecular weight of 423.54 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(dimethylamino)ethyl]triazol-1-yl]-(6-ethyl-1,3-benzothiazol-2-yl)methyl]benzene-1,2-diol is sourced from PubChem (CID 142522217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).