4-(2-phenylethyl)-1,3-benzothiazole-2-carboxylic acid

C16H13NO2S — CID 142245945

IUPAC4-(2-phenylethyl)-1,3-benzothiazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(CCc3ccccc3)cccc2s1
InChIInChI=1S/C16H13NO2S/c18-16(19)15-17-14-12(7-4-8-13(14)20-15)10-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,18,19)
InChIKeyFDAVRTAJDMAKSO-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.78
Rot. Bonds4

About 4-(2-phenylethyl)-1,3-benzothiazole-2-carboxylic acid

4-(2-phenylethyl)-1,3-benzothiazole-2-carboxylic acid (PubChem CID 142245945) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(2-phenylethyl)-1,3-benzothiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-phenylethyl)-1,3-benzothiazole-2-carboxylic acid
PubChem CID142245945
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name4-(2-phenylethyl)-1,3-benzothiazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(CCc3ccccc3)cccc2s1
InChIInChI=1S/C16H13NO2S/c18-16(19)15-17-14-12(7-4-8-13(14)20-15)10-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,18,19)
InChIKeyFDAVRTAJDMAKSO-UHFFFAOYSA-N
XLogP3.78
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-1,3-benzothiazole-2-carboxylic acid?
The IUPAC name of 4-(2-phenylethyl)-1,3-benzothiazole-2-carboxylic acid (CID 142245945) is 4-(2-phenylethyl)-1,3-benzothiazole-2-carboxylic acid.
What is the SMILES notation for 4-(2-phenylethyl)-1,3-benzothiazole-2-carboxylic acid?
The canonical SMILES for 4-(2-phenylethyl)-1,3-benzothiazole-2-carboxylic acid is O=C(O)c1nc2c(CCc3ccccc3)cccc2s1.
What is the InChIKey of 4-(2-phenylethyl)-1,3-benzothiazole-2-carboxylic acid?
The InChIKey is FDAVRTAJDMAKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c18-16(19)15-17-14-12(7-4-8-13(14)20-15)10-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,18,19).
What are the key properties of 4-(2-phenylethyl)-1,3-benzothiazole-2-carboxylic acid?
4-(2-phenylethyl)-1,3-benzothiazole-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-1,3-benzothiazole-2-carboxylic acid is sourced from PubChem (CID 142245945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).