2-(2-amino-1,3-benzothiazol-4-yl)ethenone

C9H6N2OS — CID 176536436

IUPAC2-(2-amino-1,3-benzothiazol-4-yl)ethenone
SMILESNc1nc2c(C=C=O)cccc2s1
InChIInChI=1S/C9H6N2OS/c10-9-11-8-6(4-5-12)2-1-3-7(8)13-9/h1-4H,(H2,10,11)
InChIKeyVGCYMZSRHDOVMQ-UHFFFAOYSA-N
MW190.23 g/mol
LogP1.72
Rot. Bonds1

About 2-(2-amino-1,3-benzothiazol-4-yl)ethenone

2-(2-amino-1,3-benzothiazol-4-yl)ethenone (PubChem CID 176536436) has the molecular formula C9H6N2OS and a molecular weight of 190.23 g/mol. Its IUPAC name is 2-(2-amino-1,3-benzothiazol-4-yl)ethenone.

Molecular Properties

Compound Name2-(2-amino-1,3-benzothiazol-4-yl)ethenone
PubChem CID176536436
Molecular FormulaC9H6N2OS
Molecular Weight190.23 g/mol
Exact Mass190.02
IUPAC Name2-(2-amino-1,3-benzothiazol-4-yl)ethenone
SMILESNc1nc2c(C=C=O)cccc2s1
InChIInChI=1S/C9H6N2OS/c10-9-11-8-6(4-5-12)2-1-3-7(8)13-9/h1-4H,(H2,10,11)
InChIKeyVGCYMZSRHDOVMQ-UHFFFAOYSA-N
XLogP1.72
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-benzothiazol-4-yl)ethenone?
The IUPAC name of 2-(2-amino-1,3-benzothiazol-4-yl)ethenone (CID 176536436) is 2-(2-amino-1,3-benzothiazol-4-yl)ethenone.
What is the SMILES notation for 2-(2-amino-1,3-benzothiazol-4-yl)ethenone?
The canonical SMILES for 2-(2-amino-1,3-benzothiazol-4-yl)ethenone is Nc1nc2c(C=C=O)cccc2s1.
What is the InChIKey of 2-(2-amino-1,3-benzothiazol-4-yl)ethenone?
The InChIKey is VGCYMZSRHDOVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2OS/c10-9-11-8-6(4-5-12)2-1-3-7(8)13-9/h1-4H,(H2,10,11).
What are the key properties of 2-(2-amino-1,3-benzothiazol-4-yl)ethenone?
2-(2-amino-1,3-benzothiazol-4-yl)ethenone has a molecular weight of 190.23 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-benzothiazol-4-yl)ethenone is sourced from PubChem (CID 176536436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).