2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione

C16H16N2O3S — CID 19793421

IUPAC2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione
SMILESCC(C)C1CC(=O)C(=C(O)c2cccc3nnsc23)C(=O)C1
InChIInChI=1S/C16H16N2O3S/c1-8(2)9-6-12(19)14(13(20)7-9)15(21)10-4-3-5-11-16(10)22-18-17-11/h3-5,8-9,21H,6-7H2,1-2H3/b15-14-
InChIKeyMHWRARHSZXCGOW-PFONDFGASA-N
MW316.38 g/mol
LogP3.16
Rot. Bonds2

About 2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione

2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione (PubChem CID 19793421) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione
PubChem CID19793421
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione
SMILESCC(C)C1CC(=O)C(=C(O)c2cccc3nnsc23)C(=O)C1
InChIInChI=1S/C16H16N2O3S/c1-8(2)9-6-12(19)14(13(20)7-9)15(21)10-4-3-5-11-16(10)22-18-17-11/h3-5,8-9,21H,6-7H2,1-2H3/b15-14-
InChIKeyMHWRARHSZXCGOW-PFONDFGASA-N
XLogP3.16
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of 2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione?
The IUPAC name of 2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione (CID 19793421) is 2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione?
The canonical SMILES for 2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione is CC(C)C1CC(=O)C(=C(O)c2cccc3nnsc23)C(=O)C1.
What is the InChIKey of 2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione?
The InChIKey is MHWRARHSZXCGOW-PFONDFGASA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-8(2)9-6-12(19)14(13(20)7-9)15(21)10-4-3-5-11-16(10)22-18-17-11/h3-5,8-9,21H,6-7H2,1-2H3/b15-14-.
What are the key properties of 2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione?
2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione has a molecular weight of 316.38 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione is sourced from PubChem (CID 19793421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).