methyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate

C15H15N5O3S — CID 70697126

IUPACmethyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc3nc(N4CCOCC4)sc3c2)nn1
InChIInChI=1S/C15H15N5O3S/c1-22-14(21)12-9-20(18-17-12)10-2-3-11-13(8-10)24-15(16-11)19-4-6-23-7-5-19/h2-3,8-9H,4-7H2,1H3
InChIKeyXHZUWWRUTALFJZ-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.50
Rot. Bonds3

About methyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate

methyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate (PubChem CID 70697126) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is methyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate
PubChem CID70697126
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Namemethyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc3nc(N4CCOCC4)sc3c2)nn1
InChIInChI=1S/C15H15N5O3S/c1-22-14(21)12-9-20(18-17-12)10-2-3-11-13(8-10)24-15(16-11)19-4-6-23-7-5-19/h2-3,8-9H,4-7H2,1H3
InChIKeyXHZUWWRUTALFJZ-UHFFFAOYSA-N
XLogP1.50
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate 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 methyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate (CID 70697126) is methyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate is COC(=O)c1cn(-c2ccc3nc(N4CCOCC4)sc3c2)nn1.
What is the InChIKey of methyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate?
The InChIKey is XHZUWWRUTALFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-22-14(21)12-9-20(18-17-12)10-2-3-11-13(8-10)24-15(16-11)19-4-6-23-7-5-19/h2-3,8-9H,4-7H2,1H3.
What are the key properties of methyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate?
methyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate has a molecular weight of 345.38 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate is sourced from PubChem (CID 70697126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).