1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione

C12H12N2O3S — CID 154235812

IUPAC1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione
SMILESCOc1cc(C(=O)CC(C)=O)c2nc(N)sc2c1
InChIInChI=1S/C12H12N2O3S/c1-6(15)3-9(16)8-4-7(17-2)5-10-11(8)14-12(13)18-10/h4-5H,3H2,1-2H3,(H2,13,14)
InChIKeyPJXVJZZPLBFIRC-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.05
Rot. Bonds4

About 1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione

1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione (PubChem CID 154235812) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione
PubChem CID154235812
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione
SMILESCOc1cc(C(=O)CC(C)=O)c2nc(N)sc2c1
InChIInChI=1S/C12H12N2O3S/c1-6(15)3-9(16)8-4-7(17-2)5-10-11(8)14-12(13)18-10/h4-5H,3H2,1-2H3,(H2,13,14)
InChIKeyPJXVJZZPLBFIRC-UHFFFAOYSA-N
XLogP2.05
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
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 1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione?
The IUPAC name of 1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione (CID 154235812) is 1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione.
What is the SMILES notation for 1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione?
The canonical SMILES for 1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione is COc1cc(C(=O)CC(C)=O)c2nc(N)sc2c1.
What is the InChIKey of 1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione?
The InChIKey is PJXVJZZPLBFIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-6(15)3-9(16)8-4-7(17-2)5-10-11(8)14-12(13)18-10/h4-5H,3H2,1-2H3,(H2,13,14).
What are the key properties of 1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione?
1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione has a molecular weight of 264.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-methoxy-1,3-benzothiazol-4-yl)butane-1,3-dione is sourced from PubChem (CID 154235812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).