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

C12H17ClN2OS — CID 146105757

IUPAC2-chloro-N-[1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
SMILESCC1CCc2nc(C(C)NC(=O)CCl)sc2C1
InChIInChI=1S/C12H17ClN2OS/c1-7-3-4-9-10(5-7)17-12(15-9)8(2)14-11(16)6-13/h7-8H,3-6H2,1-2H3,(H,14,16)
InChIKeyWIGZDVVUCKJXGH-UHFFFAOYSA-N
MW272.80 g/mol
LogP2.68
Rot. Bonds3

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

2-chloro-N-[1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide (PubChem CID 146105757) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 2-chloro-N-[1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
PubChem CID146105757
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name2-chloro-N-[1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
SMILESCC1CCc2nc(C(C)NC(=O)CCl)sc2C1
InChIInChI=1S/C12H17ClN2OS/c1-7-3-4-9-10(5-7)17-12(15-9)8(2)14-11(16)6-13/h7-8H,3-6H2,1-2H3,(H,14,16)
InChIKeyWIGZDVVUCKJXGH-UHFFFAOYSA-N
XLogP2.68
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.68
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-[1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide?
The IUPAC name of 2-chloro-N-[1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide (CID 146105757) is 2-chloro-N-[1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide is CC1CCc2nc(C(C)NC(=O)CCl)sc2C1.
What is the InChIKey of 2-chloro-N-[1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide?
The InChIKey is WIGZDVVUCKJXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-7-3-4-9-10(5-7)17-12(15-9)8(2)14-11(16)6-13/h7-8H,3-6H2,1-2H3,(H,14,16).
What are the key properties of 2-chloro-N-[1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide?
2-chloro-N-[1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide has a molecular weight of 272.80 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 146105757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).