2-[2-(5,6-dimethoxybenzotriazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C15H16N4O4S — CID 83967182

IUPAC2-[2-(5,6-dimethoxybenzotriazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc2nn(CCc3nc(C)c(C(=O)O)s3)nc2cc1OC
InChIInChI=1S/C15H16N4O4S/c1-8-14(15(20)21)24-13(16-8)4-5-19-17-9-6-11(22-2)12(23-3)7-10(9)18-19/h6-7H,4-5H2,1-3H3,(H,20,21)
InChIKeyXHDQUQPBUWBFNI-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.15
Rot. Bonds6

About 2-[2-(5,6-dimethoxybenzotriazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[2-(5,6-dimethoxybenzotriazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 83967182) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-[2-(5,6-dimethoxybenzotriazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5,6-dimethoxybenzotriazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID83967182
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name2-[2-(5,6-dimethoxybenzotriazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc2nn(CCc3nc(C)c(C(=O)O)s3)nc2cc1OC
InChIInChI=1S/C15H16N4O4S/c1-8-14(15(20)21)24-13(16-8)4-5-19-17-9-6-11(22-2)12(23-3)7-10(9)18-19/h6-7H,4-5H2,1-3H3,(H,20,21)
InChIKeyXHDQUQPBUWBFNI-UHFFFAOYSA-N
XLogP2.15
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,6-dimethoxybenzotriazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(5,6-dimethoxybenzotriazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 83967182) is 2-[2-(5,6-dimethoxybenzotriazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(5,6-dimethoxybenzotriazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(5,6-dimethoxybenzotriazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is COc1cc2nn(CCc3nc(C)c(C(=O)O)s3)nc2cc1OC.
What is the InChIKey of 2-[2-(5,6-dimethoxybenzotriazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XHDQUQPBUWBFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-8-14(15(20)21)24-13(16-8)4-5-19-17-9-6-11(22-2)12(23-3)7-10(9)18-19/h6-7H,4-5H2,1-3H3,(H,20,21).
What are the key properties of 2-[2-(5,6-dimethoxybenzotriazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-(5,6-dimethoxybenzotriazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,6-dimethoxybenzotriazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 83967182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).