2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(1-benzylpyrazol-4-yl)ethenyl]sulfanylacetic acid

C21H17N3O2S2 — CID 34427695

IUPAC2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(1-benzylpyrazol-4-yl)ethenyl]sulfanylacetic acid
SMILESO=C(O)CS/C(=C\c1cnn(Cc2ccccc2)c1)c1nc2ccccc2s1
InChIInChI=1S/C21H17N3O2S2/c25-20(26)14-27-19(21-23-17-8-4-5-9-18(17)28-21)10-16-11-22-24(13-16)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,25,26)/b19-10-
InChIKeyJRHYTLUMIZYUMC-GRSHGNNSSA-N
MW407.52 g/mol
LogP4.86
Rot. Bonds7

About 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(1-benzylpyrazol-4-yl)ethenyl]sulfanylacetic acid

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(1-benzylpyrazol-4-yl)ethenyl]sulfanylacetic acid (PubChem CID 34427695) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(1-benzylpyrazol-4-yl)ethenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(1-benzylpyrazol-4-yl)ethenyl]sulfanylacetic acid
PubChem CID34427695
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(1-benzylpyrazol-4-yl)ethenyl]sulfanylacetic acid
SMILESO=C(O)CS/C(=C\c1cnn(Cc2ccccc2)c1)c1nc2ccccc2s1
InChIInChI=1S/C21H17N3O2S2/c25-20(26)14-27-19(21-23-17-8-4-5-9-18(17)28-21)10-16-11-22-24(13-16)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,25,26)/b19-10-
InChIKeyJRHYTLUMIZYUMC-GRSHGNNSSA-N
XLogP4.86
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(1-benzylpyrazol-4-yl)ethenyl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(1-benzylpyrazol-4-yl)ethenyl]sulfanylacetic acid (CID 34427695) is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(1-benzylpyrazol-4-yl)ethenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(1-benzylpyrazol-4-yl)ethenyl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(1-benzylpyrazol-4-yl)ethenyl]sulfanylacetic acid is O=C(O)CS/C(=C\c1cnn(Cc2ccccc2)c1)c1nc2ccccc2s1.
What is the InChIKey of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(1-benzylpyrazol-4-yl)ethenyl]sulfanylacetic acid?
The InChIKey is JRHYTLUMIZYUMC-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c25-20(26)14-27-19(21-23-17-8-4-5-9-18(17)28-21)10-16-11-22-24(13-16)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,25,26)/b19-10-.
What are the key properties of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(1-benzylpyrazol-4-yl)ethenyl]sulfanylacetic acid?
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(1-benzylpyrazol-4-yl)ethenyl]sulfanylacetic acid has a molecular weight of 407.52 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(1-benzylpyrazol-4-yl)ethenyl]sulfanylacetic acid is sourced from PubChem (CID 34427695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).