2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C8H9ClN2OS — CID 22934853

IUPAC2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESNC(=O)C1CCc2nc(Cl)sc2C1
InChIInChI=1S/C8H9ClN2OS/c9-8-11-5-2-1-4(7(10)12)3-6(5)13-8/h4H,1-3H2,(H2,10,12)
InChIKeyKAFLVWAECDHNBP-UHFFFAOYSA-N
MW216.69 g/mol
LogP1.39
Rot. Bonds1

About 2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 22934853) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID22934853
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC Name2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESNC(=O)C1CCc2nc(Cl)sc2C1
InChIInChI=1S/C8H9ClN2OS/c9-8-11-5-2-1-4(7(10)12)3-6(5)13-8/h4H,1-3H2,(H2,10,12)
InChIKeyKAFLVWAECDHNBP-UHFFFAOYSA-N
XLogP1.39
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 22934853) is 2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is NC(=O)C1CCc2nc(Cl)sc2C1.
What is the InChIKey of 2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is KAFLVWAECDHNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c9-8-11-5-2-1-4(7(10)12)3-6(5)13-8/h4H,1-3H2,(H2,10,12).
What are the key properties of 2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 216.69 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22934853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).