methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate

C14H14N4O2S — CID 103105747

IUPACmethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1Cc1nc2ccccc2s1
InChIInChI=1S/C14H14N4O2S/c1-3-10-13(14(19)20-2)16-17-18(10)8-12-15-9-6-4-5-7-11(9)21-12/h4-7H,3,8H2,1-2H3
InChIKeyRHXATMMDKWKXKZ-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.29
Rot. Bonds4

About methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate

methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate (PubChem CID 103105747) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate
PubChem CID103105747
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Namemethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1Cc1nc2ccccc2s1
InChIInChI=1S/C14H14N4O2S/c1-3-10-13(14(19)20-2)16-17-18(10)8-12-15-9-6-4-5-7-11(9)21-12/h4-7H,3,8H2,1-2H3
InChIKeyRHXATMMDKWKXKZ-UHFFFAOYSA-N
XLogP2.29
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate
CID 103107574
methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate
CID 103105931
methyl 5-ethyl-1-(2-hydroxyethyl)triazole-4-carboxylate
CID 103105718
methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
methyl 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-ethyltriazole-4-carboxylate
CID 103105835
methyl 5-ethyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylate
CID 103105661
2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole
CID 47770852
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate
CID 103105834
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 51206243
2-(1,3-benzothiazol-2-ylmethyl)-5-(propylamino)pyridazin-3-one
CID 103220168
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate?
The IUPAC name of methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate (CID 103105747) is methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate is CCc1c(C(=O)OC)nnn1Cc1nc2ccccc2s1.
What is the InChIKey of methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate?
The InChIKey is RHXATMMDKWKXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-3-10-13(14(19)20-2)16-17-18(10)8-12-15-9-6-4-5-7-11(9)21-12/h4-7H,3,8H2,1-2H3.
What are the key properties of methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate?
methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate has a molecular weight of 302.36 g/mol, XLogP of 2.29, 4 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-ylmethyl)-5-ethyltriazole-4-carboxylate is sourced from PubChem (CID 103105747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).