5-amino-3-methyl-1,3-benzothiazol-2-one

C8H8N2OS — CID 89417194

IUPAC5-amino-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2ccc(N)cc21
InChIInChI=1S/C8H8N2OS/c1-10-6-4-5(9)2-3-7(6)12-8(10)11/h2-4H,9H2,1H3
InChIKeyHHAQCRFESSVDBG-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.18
Rot. Bonds

About 5-amino-3-methyl-1,3-benzothiazol-2-one

5-amino-3-methyl-1,3-benzothiazol-2-one (PubChem CID 89417194) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 5-amino-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-amino-3-methyl-1,3-benzothiazol-2-one
PubChem CID89417194
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name5-amino-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2ccc(N)cc21
InChIInChI=1S/C8H8N2OS/c1-10-6-4-5(9)2-3-7(6)12-8(10)11/h2-4H,9H2,1H3
InChIKeyHHAQCRFESSVDBG-UHFFFAOYSA-N
XLogP1.18
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 5-amino-3-methyl-1,3-benzothiazol-2-one (CID 89417194) is 5-amino-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-amino-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 5-amino-3-methyl-1,3-benzothiazol-2-one is Cn1c(=O)sc2ccc(N)cc21.
What is the InChIKey of 5-amino-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is HHAQCRFESSVDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-10-6-4-5(9)2-3-7(6)12-8(10)11/h2-4H,9H2,1H3.
What are the key properties of 5-amino-3-methyl-1,3-benzothiazol-2-one?
5-amino-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 180.23 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 89417194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).