2,3-dihydro-1,2-benzothiazole-5-carboxamide

C8H8N2OS — CID 21085398

IUPAC2,3-dihydro-1,2-benzothiazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)CNS2
InChIInChI=1S/C8H8N2OS/c9-8(11)5-1-2-7-6(3-5)4-10-12-7/h1-3,10H,4H2,(H2,9,11)
InChIKeyVGOQKJIHQHBWKK-UHFFFAOYSA-N
MW180.23 g/mol
LogP0.90
Rot. Bonds1

About 2,3-dihydro-1,2-benzothiazole-5-carboxamide

2,3-dihydro-1,2-benzothiazole-5-carboxamide (PubChem CID 21085398) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 2,3-dihydro-1,2-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2,3-dihydro-1,2-benzothiazole-5-carboxamide
PubChem CID21085398
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name2,3-dihydro-1,2-benzothiazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)CNS2
InChIInChI=1S/C8H8N2OS/c9-8(11)5-1-2-7-6(3-5)4-10-12-7/h1-3,10H,4H2,(H2,9,11)
InChIKeyVGOQKJIHQHBWKK-UHFFFAOYSA-N
XLogP0.90
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,2-benzothiazole-5-carboxamide?
The IUPAC name of 2,3-dihydro-1,2-benzothiazole-5-carboxamide (CID 21085398) is 2,3-dihydro-1,2-benzothiazole-5-carboxamide.
What is the SMILES notation for 2,3-dihydro-1,2-benzothiazole-5-carboxamide?
The canonical SMILES for 2,3-dihydro-1,2-benzothiazole-5-carboxamide is NC(=O)c1ccc2c(c1)CNS2.
What is the InChIKey of 2,3-dihydro-1,2-benzothiazole-5-carboxamide?
The InChIKey is VGOQKJIHQHBWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c9-8(11)5-1-2-7-6(3-5)4-10-12-7/h1-3,10H,4H2,(H2,9,11).
What are the key properties of 2,3-dihydro-1,2-benzothiazole-5-carboxamide?
2,3-dihydro-1,2-benzothiazole-5-carboxamide has a molecular weight of 180.23 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,2-benzothiazole-5-carboxamide is sourced from PubChem (CID 21085398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).