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

C19H15NO4S2 — CID 167854235

IUPAC2-[(E)-2-(2-carboxy-1-benzothiophen-4-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESO=C(O)c1cc2c(/C=C/c3nc4c(s3)CCCC4C(=O)O)cccc2s1
InChIInChI=1S/C19H15NO4S2/c21-18(22)11-4-2-6-14-17(11)20-16(26-14)8-7-10-3-1-5-13-12(10)9-15(25-13)19(23)24/h1,3,5,7-9,11H,2,4,6H2,(H,21,22)(H,23,24)/b8-7+
InChIKeyPTIIDVROXNJOBY-BQYQJAHWSA-N
MW385.47 g/mol
LogP4.73
Rot. Bonds4

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

2-[(E)-2-(2-carboxy-1-benzothiophen-4-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (PubChem CID 167854235) has the molecular formula C19H15NO4S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[(E)-2-(2-carboxy-1-benzothiophen-4-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(2-carboxy-1-benzothiophen-4-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
PubChem CID167854235
Molecular FormulaC19H15NO4S2
Molecular Weight385.47 g/mol
Exact Mass385.04
IUPAC Name2-[(E)-2-(2-carboxy-1-benzothiophen-4-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESO=C(O)c1cc2c(/C=C/c3nc4c(s3)CCCC4C(=O)O)cccc2s1
InChIInChI=1S/C19H15NO4S2/c21-18(22)11-4-2-6-14-17(11)20-16(26-14)8-7-10-3-1-5-13-12(10)9-15(25-13)19(23)24/h1,3,5,7-9,11H,2,4,6H2,(H,21,22)(H,23,24)/b8-7+
InChIKeyPTIIDVROXNJOBY-BQYQJAHWSA-N
XLogP4.73
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-carboxy-1-benzothiophen-4-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-(2-carboxy-1-benzothiophen-4-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (CID 167854235) is 2-[(E)-2-(2-carboxy-1-benzothiophen-4-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(2-carboxy-1-benzothiophen-4-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(2-carboxy-1-benzothiophen-4-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is O=C(O)c1cc2c(/C=C/c3nc4c(s3)CCCC4C(=O)O)cccc2s1.
What is the InChIKey of 2-[(E)-2-(2-carboxy-1-benzothiophen-4-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is PTIIDVROXNJOBY-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H15NO4S2/c21-18(22)11-4-2-6-14-17(11)20-16(26-14)8-7-10-3-1-5-13-12(10)9-15(25-13)19(23)24/h1,3,5,7-9,11H,2,4,6H2,(H,21,22)(H,23,24)/b8-7+.
What are the key properties of 2-[(E)-2-(2-carboxy-1-benzothiophen-4-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
2-[(E)-2-(2-carboxy-1-benzothiophen-4-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 385.47 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-carboxy-1-benzothiophen-4-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 167854235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).