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

C11H8N4O2S — CID 53299896

IUPACmethyl 1-(1,3-benzothiazol-2-yl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2nc3ccccc3s2)nn1
InChIInChI=1S/C11H8N4O2S/c1-17-10(16)8-6-15(14-13-8)11-12-7-4-2-3-5-9(7)18-11/h2-6H,1H3
InChIKeyCVTSWVWJNSXEJK-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.66
Rot. Bonds2

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

methyl 1-(1,3-benzothiazol-2-yl)triazole-4-carboxylate (PubChem CID 53299896) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is methyl 1-(1,3-benzothiazol-2-yl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzothiazol-2-yl)triazole-4-carboxylate
PubChem CID53299896
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Namemethyl 1-(1,3-benzothiazol-2-yl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2nc3ccccc3s2)nn1
InChIInChI=1S/C11H8N4O2S/c1-17-10(16)8-6-15(14-13-8)11-12-7-4-2-3-5-9(7)18-11/h2-6H,1H3
InChIKeyCVTSWVWJNSXEJK-UHFFFAOYSA-N
XLogP1.66
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 1480574
Methyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 14067629
Propyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 14067630
Propan-2-yl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 14067631
Tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]piperazine-1-carboxylate
CID 155525822
Tert-butyl 4-[1-(1,3-benzothiazol-2-yl)triazole-4-carbonyl]oxypiperidine-1-carboxylate
CID 155542312
Imidazo[2,1-b]benzothiazole-3-carboxylic acid ethyl ester
CID 10890197
2-[4-(Methoxymethyl)triazol-1-yl]-1,3-benzothiazole
CID 53299897
1-{[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
CID 56706546
Methyl 1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)triazole-4-carboxylate
CID 70697126
1-(4,6-difluorobenzo[d]thiazol-2-yl)azetidin-3-yl 2-phenyl-2H-1,2,3-triazole-4-carboxylate
CID 71800391
1-(4-(trifluoromethyl)benzo[d]thiazol-2-yl)azetidin-3-yl 1-methyl-1H-1,2,3-triazole-4-carboxylate
CID 71800417

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzothiazol-2-yl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(1,3-benzothiazol-2-yl)triazole-4-carboxylate (CID 53299896) is methyl 1-(1,3-benzothiazol-2-yl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzothiazol-2-yl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzothiazol-2-yl)triazole-4-carboxylate is COC(=O)c1cn(-c2nc3ccccc3s2)nn1.
What is the InChIKey of methyl 1-(1,3-benzothiazol-2-yl)triazole-4-carboxylate?
The InChIKey is CVTSWVWJNSXEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c1-17-10(16)8-6-15(14-13-8)11-12-7-4-2-3-5-9(7)18-11/h2-6H,1H3.
What are the key properties of methyl 1-(1,3-benzothiazol-2-yl)triazole-4-carboxylate?
methyl 1-(1,3-benzothiazol-2-yl)triazole-4-carboxylate has a molecular weight of 260.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzothiazol-2-yl)triazole-4-carboxylate is sourced from PubChem (CID 53299896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).