2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

C13H15N3O2S — CID 103570053

IUPAC2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESCCn1cc(-c2nc3c(s2)CCCC3C(=O)O)cn1
InChIInChI=1S/C13H15N3O2S/c1-2-16-7-8(6-14-16)12-15-11-9(13(17)18)4-3-5-10(11)19-12/h6-7,9H,2-5H2,1H3,(H,17,18)
InChIKeyQGJKQSCSXPKXBQ-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.53
Rot. Bonds3

About 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (PubChem CID 103570053) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
PubChem CID103570053
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESCCn1cc(-c2nc3c(s2)CCCC3C(=O)O)cn1
InChIInChI=1S/C13H15N3O2S/c1-2-16-7-8(6-14-16)12-15-11-9(13(17)18)4-3-5-10(11)19-12/h6-7,9H,2-5H2,1H3,(H,17,18)
InChIKeyQGJKQSCSXPKXBQ-UHFFFAOYSA-N
XLogP2.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (CID 103570053) is 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is CCn1cc(-c2nc3c(s2)CCCC3C(=O)O)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is QGJKQSCSXPKXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-16-7-8(6-14-16)12-15-11-9(13(17)18)4-3-5-10(11)19-12/h6-7,9H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 103570053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).