5-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid

C15H16N2O3S2 — CID 119183826

IUPAC5-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCCc2nc3c(s2)CCCC3)s1
InChIInChI=1S/C15H16N2O3S2/c18-14(11-5-6-12(21-11)15(19)20)16-8-7-13-17-9-3-1-2-4-10(9)22-13/h5-6H,1-4,7-8H2,(H,16,18)(H,19,20)
InChIKeyUKZXQCYITZHQEI-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.75
Rot. Bonds5

About 5-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid

5-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 119183826) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 5-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID119183826
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name5-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCCc2nc3c(s2)CCCC3)s1
InChIInChI=1S/C15H16N2O3S2/c18-14(11-5-6-12(21-11)15(19)20)16-8-7-13-17-9-3-1-2-4-10(9)22-13/h5-6H,1-4,7-8H2,(H,16,18)(H,19,20)
InChIKeyUKZXQCYITZHQEI-UHFFFAOYSA-N
XLogP2.75
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid (CID 119183826) is 5-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)NCCc2nc3c(s2)CCCC3)s1.
What is the InChIKey of 5-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is UKZXQCYITZHQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c18-14(11-5-6-12(21-11)15(19)20)16-8-7-13-17-9-3-1-2-4-10(9)22-13/h5-6H,1-4,7-8H2,(H,16,18)(H,19,20).
What are the key properties of 5-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid?
5-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119183826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).