2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C9H11ClN2OS — CID 3107996

IUPAC2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CCl)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C9H11ClN2OS/c10-5-8(13)12-9-11-6-3-1-2-4-7(6)14-9/h1-5H2,(H,11,12,13)
InChIKeyYTIVGTKPWXNVDJ-UHFFFAOYSA-N
MW230.72 g/mol
LogP2.20
Rot. Bonds2

About 2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 3107996) has the molecular formula C9H11ClN2OS and a molecular weight of 230.72 g/mol. Its IUPAC name is 2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID3107996
Molecular FormulaC9H11ClN2OS
Molecular Weight230.72 g/mol
Exact Mass230.03
IUPAC Name2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CCl)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C9H11ClN2OS/c10-5-8(13)12-9-11-6-3-1-2-4-7(6)14-9/h1-5H2,(H,11,12,13)
InChIKeyYTIVGTKPWXNVDJ-UHFFFAOYSA-N
XLogP2.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 3107996) is 2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is O=C(CCl)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is YTIVGTKPWXNVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2OS/c10-5-8(13)12-9-11-6-3-1-2-4-7(6)14-9/h1-5H2,(H,11,12,13).
What are the key properties of 2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 230.72 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 3107996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).