2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione

C16H15NO3S2 — CID 21133782

IUPAC2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]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/h6-7,20H,3-5H2,1-2H3
InChIKeyFMTVAZPXSOKZID-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.92
Rot. Bonds2

About 2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione

2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione (PubChem CID 21133782) has the molecular formula C16H15NO3S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione
PubChem CID21133782
Molecular FormulaC16H15NO3S2
Molecular Weight333.43 g/mol
Exact Mass333.05
IUPAC Name2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]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/h6-7,20H,3-5H2,1-2H3
InChIKeyFMTVAZPXSOKZID-UHFFFAOYSA-N
XLogP3.92
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-2-methylsulfanyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione
CID 90975367
2-(2-bromo-4-methyl-1,3-benzothiazole-5-carbonyl)cyclohexane-1,3-dione
CID 91362234
6-[(2-tert-butyl-4-methyl-1,3-benzothiazol-5-yl)-hydroxymethylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 21133785
2-[hydroxy-[5-methyl-4-oxo-3-phenyl-2-(trifluoromethyl)quinazolin-6-yl]methylidene]cyclohexane-1,3-dione
CID 163321780
2-[hydroxy-[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methylidene]cyclohexane-1,3-dione
CID 18755551
2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione
CID 137429010
2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione
CID 164890171
2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile
CID 141046586
2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-benzothiazole-5-carbonyl]-1H-pyrazol-3-one
CID 22983809
2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid
CID 83898511
2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
CID 20749431
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903709

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione (CID 21133782) is 2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione is CSc1nc2c(C)c(C(O)=C3C(=O)CCCC3=O)ccc2s1.
What is the InChIKey of 2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione?
The InChIKey is FMTVAZPXSOKZID-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/h6-7,20H,3-5H2,1-2H3.
What are the key properties of 2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione?
2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione has a molecular weight of 333.43 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(4-methyl-2-methylsulfanyl-1,3-benzothiazol-5-yl)methylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 21133782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).