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

C16H18N2O3S2 — CID 119184073

IUPAC5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCCCc2nc3c(s2)CCCC3)s1
InChIInChI=1S/C16H18N2O3S2/c19-15(12-7-8-13(22-12)16(20)21)17-9-3-6-14-18-10-4-1-2-5-11(10)23-14/h7-8H,1-6,9H2,(H,17,19)(H,20,21)
InChIKeyHRKHJCRMYYBAAF-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.14
Rot. Bonds6

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

5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 119184073) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID119184073
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCCCc2nc3c(s2)CCCC3)s1
InChIInChI=1S/C16H18N2O3S2/c19-15(12-7-8-13(22-12)16(20)21)17-9-3-6-14-18-10-4-1-2-5-11(10)23-14/h7-8H,1-6,9H2,(H,17,19)(H,20,21)
InChIKeyHRKHJCRMYYBAAF-UHFFFAOYSA-N
XLogP3.14
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoyl]thiophene-2-carboxylic acid (CID 119184073) is 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)NCCCc2nc3c(s2)CCCC3)s1.
What is the InChIKey of 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is HRKHJCRMYYBAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c19-15(12-7-8-13(22-12)16(20)21)17-9-3-6-14-18-10-4-1-2-5-11(10)23-14/h7-8H,1-6,9H2,(H,17,19)(H,20,21).
What are the key properties of 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoyl]thiophene-2-carboxylic acid?
5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 350.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119184073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).