2-[(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]butanoic acid

C12H15N3O5S — CID 136924303

IUPAC2-[(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]butanoic acid
SMILESCCC(/N=C1\Nc2ccc(OC)cc2S(=O)(=O)N1)C(=O)O
InChIInChI=1S/C12H15N3O5S/c1-3-8(11(16)17)13-12-14-9-5-4-7(20-2)6-10(9)21(18,19)15-12/h4-6,8H,3H2,1-2H3,(H,16,17)(H2,13,14,15)
InChIKeyMTXQILYJQQIXRN-UHFFFAOYSA-N
MW313.34 g/mol
LogP0.62
Rot. Bonds4

About 2-[(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]butanoic acid

2-[(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]butanoic acid (PubChem CID 136924303) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]butanoic acid.

Molecular Properties

Compound Name2-[(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]butanoic acid
PubChem CID136924303
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name2-[(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]butanoic acid
SMILESCCC(/N=C1\Nc2ccc(OC)cc2S(=O)(=O)N1)C(=O)O
InChIInChI=1S/C12H15N3O5S/c1-3-8(11(16)17)13-12-14-9-5-4-7(20-2)6-10(9)21(18,19)15-12/h4-6,8H,3H2,1-2H3,(H,16,17)(H2,13,14,15)
InChIKeyMTXQILYJQQIXRN-UHFFFAOYSA-N
XLogP0.62
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]butanoic acid?
The IUPAC name of 2-[(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]butanoic acid (CID 136924303) is 2-[(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]butanoic acid.
What is the SMILES notation for 2-[(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]butanoic acid?
The canonical SMILES for 2-[(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]butanoic acid is CCC(/N=C1\Nc2ccc(OC)cc2S(=O)(=O)N1)C(=O)O.
What is the InChIKey of 2-[(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]butanoic acid?
The InChIKey is MTXQILYJQQIXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-3-8(11(16)17)13-12-14-9-5-4-7(20-2)6-10(9)21(18,19)15-12/h4-6,8H,3H2,1-2H3,(H,16,17)(H2,13,14,15).
What are the key properties of 2-[(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]butanoic acid?
2-[(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]butanoic acid has a molecular weight of 313.34 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]butanoic acid is sourced from PubChem (CID 136924303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).