2,2,2-trichloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide

C10H7Cl3N2OS — CID 13497334

IUPAC2,2,2-trichloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide
SMILESCc1ccc2nsc(NC(=O)C(Cl)(Cl)Cl)c2c1
InChIInChI=1S/C10H7Cl3N2OS/c1-5-2-3-7-6(4-5)8(17-15-7)14-9(16)10(11,12)13/h2-4H,1H3,(H,14,16)
InChIKeyWNZQPKSYFLJLML-UHFFFAOYSA-N
MW309.61 g/mol
LogP3.91
Rot. Bonds1

About 2,2,2-trichloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide

2,2,2-trichloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide (PubChem CID 13497334) has the molecular formula C10H7Cl3N2OS and a molecular weight of 309.61 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide
PubChem CID13497334
Molecular FormulaC10H7Cl3N2OS
Molecular Weight309.61 g/mol
Exact Mass307.93
IUPAC Name2,2,2-trichloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide
SMILESCc1ccc2nsc(NC(=O)C(Cl)(Cl)Cl)c2c1
InChIInChI=1S/C10H7Cl3N2OS/c1-5-2-3-7-6(4-5)8(17-15-7)14-9(16)10(11,12)13/h2-4H,1H3,(H,14,16)
InChIKeyWNZQPKSYFLJLML-UHFFFAOYSA-N
XLogP3.91
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.61
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-N-(5-methyl-2,1-benzisothiazol-3-yl)acetamide
CID 13497332
2,2-Dichloro-N-(5-methyl-2,1-benzisothiazol-3-yl)acetamide
CID 13497333
N-(5-Chloro-2,1-benzisothiazol-3-yl)acetamide
CID 15586288
2-Chloro-N-(5-chloro-2,1-benzisothiazol-3-yl)acetamide
CID 15586289
N-(2,1-Benzisothiazol-3-yl)acetamide
CID 16205073
N-(2,1-Benzisothiazole-3-yl)-2-chloroacetamide
CID 16205187
2-Chloro-N-(6-chloro-2,1-benzisothiazol-3-yl)acetamide
CID 16206207
1-(2,1-Benzisothiazol-3-ylamino)-2,2,2-trichloroethanol
CID 12293057
N-(5-Methyl-2,1-benzisothiazol-3-yl)propanamide
CID 13497335
N-(5-Methyl-2,1-benzisothiazol-3-yl)butanamide
CID 13497336
N-(5-Chloro-2,1-benzisothiazol-3-yl)butanamide
CID 15586291
N-(2,1-Benzisothiazol-3-yl)propanamide
CID 16205188

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide?
The IUPAC name of 2,2,2-trichloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide (CID 13497334) is 2,2,2-trichloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide?
The canonical SMILES for 2,2,2-trichloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide is Cc1ccc2nsc(NC(=O)C(Cl)(Cl)Cl)c2c1.
What is the InChIKey of 2,2,2-trichloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide?
The InChIKey is WNZQPKSYFLJLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3N2OS/c1-5-2-3-7-6(4-5)8(17-15-7)14-9(16)10(11,12)13/h2-4H,1H3,(H,14,16).
What are the key properties of 2,2,2-trichloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide?
2,2,2-trichloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide has a molecular weight of 309.61 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide is sourced from PubChem (CID 13497334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).