2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide

C17H15N4O2S+ — CID 2428584

IUPAC2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide
SMILESCOc1ccc2c(c1)sc(N)[n+]2CC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H14N4O2S/c1-23-13-5-6-14-15(8-13)24-17(19)21(14)10-16(22)20-12-4-2-3-11(7-12)9-18/h2-8,19H,10H2,1H3,(H,20,22)/p+1
InChIKeyNOUSSDMBJUTAMY-UHFFFAOYSA-O
MW339.40 g/mol
LogP2.29
Rot. Bonds4

About 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide

2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide (PubChem CID 2428584) has the molecular formula C17H15N4O2S+ and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide
PubChem CID2428584
Molecular FormulaC17H15N4O2S+
Molecular Weight339.40 g/mol
Exact Mass339.09
IUPAC Name2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide
SMILESCOc1ccc2c(c1)sc(N)[n+]2CC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C17H14N4O2S/c1-23-13-5-6-14-15(8-13)24-17(19)21(14)10-16(22)20-12-4-2-3-11(7-12)9-18/h2-8,19H,10H2,1H3,(H,20,22)/p+1
InChIKeyNOUSSDMBJUTAMY-UHFFFAOYSA-O
XLogP2.29
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide?
The IUPAC name of 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide (CID 2428584) is 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide.
What is the SMILES notation for 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide?
The canonical SMILES for 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide is COc1ccc2c(c1)sc(N)[n+]2CC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide?
The InChIKey is NOUSSDMBJUTAMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14N4O2S/c1-23-13-5-6-14-15(8-13)24-17(19)21(14)10-16(22)20-12-4-2-3-11(7-12)9-18/h2-8,19H,10H2,1H3,(H,20,22)/p+1.
What are the key properties of 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide?
2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide has a molecular weight of 339.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-methoxy-1,3-benzothiazol-3-ium-3-yl)-N-(3-cyanophenyl)acetamide is sourced from PubChem (CID 2428584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).