2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

C17H21N3O2S — CID 167851204

IUPAC2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESCC(C)Cn1cc(/C=C/c2nc3c(s2)CCCC3C(=O)O)cn1
InChIInChI=1S/C17H21N3O2S/c1-11(2)9-20-10-12(8-18-20)6-7-15-19-16-13(17(21)22)4-3-5-14(16)23-15/h6-8,10-11,13H,3-5,9H2,1-2H3,(H,21,22)/b7-6+
InChIKeyPGNUXIFUTYHZGM-VOTSOKGWSA-N
MW331.44 g/mol
LogP3.67
Rot. Bonds5

About 2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (PubChem CID 167851204) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
PubChem CID167851204
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESCC(C)Cn1cc(/C=C/c2nc3c(s2)CCCC3C(=O)O)cn1
InChIInChI=1S/C17H21N3O2S/c1-11(2)9-20-10-12(8-18-20)6-7-15-19-16-13(17(21)22)4-3-5-14(16)23-15/h6-8,10-11,13H,3-5,9H2,1-2H3,(H,21,22)/b7-6+
InChIKeyPGNUXIFUTYHZGM-VOTSOKGWSA-N
XLogP3.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (CID 167851204) is 2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is CC(C)Cn1cc(/C=C/c2nc3c(s2)CCCC3C(=O)O)cn1.
What is the InChIKey of 2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is PGNUXIFUTYHZGM-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11(2)9-20-10-12(8-18-20)6-7-15-19-16-13(17(21)22)4-3-5-14(16)23-15/h6-8,10-11,13H,3-5,9H2,1-2H3,(H,21,22)/b7-6+.
What are the key properties of 2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 331.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[1-(2-methylpropyl)pyrazol-4-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 167851204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).