1-(2-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone

C15H15ClN2OS — CID 11639639

IUPAC1-(2-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone
SMILES[H]/N=c1\sc2c(n1CC(=O)c1ccccc1Cl)CCCC2
InChIInChI=1S/C15H15ClN2OS/c16-11-6-2-1-5-10(11)13(19)9-18-12-7-3-4-8-14(12)20-15(18)17/h1-2,5-6,17H,3-4,7-9H2/b17-15-
InChIKeyOONNDEQLHXQOKE-ICFOKQHNSA-N
MW306.82 g/mol
LogP3.44
Rot. Bonds3

About 1-(2-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone

1-(2-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone (PubChem CID 11639639) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone
PubChem CID11639639
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name1-(2-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone
SMILES[H]/N=c1\sc2c(n1CC(=O)c1ccccc1Cl)CCCC2
InChIInChI=1S/C15H15ClN2OS/c16-11-6-2-1-5-10(11)13(19)9-18-12-7-3-4-8-14(12)20-15(18)17/h1-2,5-6,17H,3-4,7-9H2/b17-15-
InChIKeyOONNDEQLHXQOKE-ICFOKQHNSA-N
XLogP3.44
TPSA45.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

Pifithrin
CID 9929138
2-(2-Imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone
CID 4817
1-(4-chlorophenyl)-2-[2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl]-1-ethanone hydrobromide
CID 10178314
1-(4-Fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide
CID 45265617
1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl)ethanone
CID 11567997
2-[2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl]-1-phenyl-1-ethanone hydrobromide
CID 10132736
2-(2-Imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone
CID 3787830
1-(4-fluorophenyl)-2-[2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl]-1-ethanone
CID 3789520
1-(3-Fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone
CID 11595852
1-(4-Chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone
CID 3787829
1-(3,4-Difluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone
CID 11545562
2-[5-(4-chlorobenzyl)-2-imino-1,3-thiazol-3(2H)-yl]-1-(4-fluorophenyl)ethanone
CID 16648413

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone?
The IUPAC name of 1-(2-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone (CID 11639639) is 1-(2-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone.
What is the SMILES notation for 1-(2-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone?
The canonical SMILES for 1-(2-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone is [H]/N=c1\sc2c(n1CC(=O)c1ccccc1Cl)CCCC2.
What is the InChIKey of 1-(2-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone?
The InChIKey is OONNDEQLHXQOKE-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c16-11-6-2-1-5-10(11)13(19)9-18-12-7-3-4-8-14(12)20-15(18)17/h1-2,5-6,17H,3-4,7-9H2/b17-15-.
What are the key properties of 1-(2-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone?
1-(2-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone has a molecular weight of 306.82 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone is sourced from PubChem (CID 11639639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).