2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione

C16H15NO3S2 — CID 90975367

IUPAC2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione
SMILESCSc1nc2c(C)c(C(=O)C3C(=O)CCCC3=O)ccc2s1
InChIInChI=1S/C16H15NO3S2/c1-8-9(6-7-12-14(8)17-16(21-2)22-12)15(20)13-10(18)4-3-5-11(13)19/h6-7,13H,3-5H2,1-2H3
InChIKeyKLQIUKMDLNQIPN-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.45
Rot. Bonds3

About 2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione

2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione (PubChem CID 90975367) has the molecular formula C16H15NO3S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione
PubChem CID90975367
Molecular FormulaC16H15NO3S2
Molecular Weight333.43 g/mol
Exact Mass333.05
IUPAC Name2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione
SMILESCSc1nc2c(C)c(C(=O)C3C(=O)CCCC3=O)ccc2s1
InChIInChI=1S/C16H15NO3S2/c1-8-9(6-7-12-14(8)17-16(21-2)22-12)15(20)13-10(18)4-3-5-11(13)19/h6-7,13H,3-5H2,1-2H3
InChIKeyKLQIUKMDLNQIPN-UHFFFAOYSA-N
XLogP3.45
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione (CID 90975367) is 2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione is CSc1nc2c(C)c(C(=O)C3C(=O)CCCC3=O)ccc2s1.
What is the InChIKey of 2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione?
The InChIKey is KLQIUKMDLNQIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S2/c1-8-9(6-7-12-14(8)17-16(21-2)22-12)15(20)13-10(18)4-3-5-11(13)19/h6-7,13H,3-5H2,1-2H3.
What are the key properties of 2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione?
2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione has a molecular weight of 333.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione is sourced from PubChem (CID 90975367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).