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

C15H15ClN2OS — CID 3787829

IUPAC1-(4-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone
SMILES[H]/N=c1\sc2c(n1CC(=O)c1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C15H15ClN2OS/c16-11-7-5-10(6-8-11)13(19)9-18-12-3-1-2-4-14(12)20-15(18)17/h5-8,17H,1-4,9H2/b17-15-
InChIKeyHMUHICPLULCXOV-ICFOKQHNSA-N
MW306.82 g/mol
LogP3.44
Rot. Bonds3

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

1-(4-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone (PubChem CID 3787829) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone
PubChem CID3787829
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name1-(4-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone
SMILES[H]/N=c1\sc2c(n1CC(=O)c1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C15H15ClN2OS/c16-11-7-5-10(6-8-11)13(19)9-18-12-3-1-2-4-14(12)20-15(18)17/h5-8,17H,1-4,9H2/b17-15-
InChIKeyHMUHICPLULCXOV-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone (CID 3787829) is 1-(4-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone is [H]/N=c1\sc2c(n1CC(=O)c1ccc(Cl)cc1)CCCC2.
What is the InChIKey of 1-(4-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone?
The InChIKey is HMUHICPLULCXOV-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c16-11-7-5-10(6-8-11)13(19)9-18-12-3-1-2-4-14(12)20-15(18)17/h5-8,17H,1-4,9H2/b17-15-.
What are the key properties of 1-(4-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone?
1-(4-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-(4-chlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone is sourced from PubChem (CID 3787829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).