1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol

C18H20N4O3S — CID 58204034

IUPAC1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C(O)CO)ccc1-2
InChIInChI=1S/C18H20N4O3S/c1-10(2)22-17(19-9-20-22)18-21-16-12-4-3-11(13(24)8-23)7-14(12)25-6-5-15(16)26-18/h3-4,7,9-10,13,23-24H,5-6,8H2,1-2H3
InChIKeyMLTPTUWQLMSDBQ-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.61
Rot. Bonds4

About 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol

1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol (PubChem CID 58204034) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol
PubChem CID58204034
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C(O)CO)ccc1-2
InChIInChI=1S/C18H20N4O3S/c1-10(2)22-17(19-9-20-22)18-21-16-12-4-3-11(13(24)8-23)7-14(12)25-6-5-15(16)26-18/h3-4,7,9-10,13,23-24H,5-6,8H2,1-2H3
InChIKeyMLTPTUWQLMSDBQ-UHFFFAOYSA-N
XLogP2.61
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-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 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol (CID 58204034) is 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol is CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C(O)CO)ccc1-2.
What is the InChIKey of 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol?
The InChIKey is MLTPTUWQLMSDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-10(2)22-17(19-9-20-22)18-21-16-12-4-3-11(13(24)8-23)7-14(12)25-6-5-15(16)26-18/h3-4,7,9-10,13,23-24H,5-6,8H2,1-2H3.
What are the key properties of 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol?
1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol has a molecular weight of 372.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]ethane-1,2-diol is sourced from PubChem (CID 58204034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).