3-(2-oxo-3H-1,3-benzothiazol-6-yl)prop-2-enamide

C10H8N2O2S — CID 169481947

IUPAC3-(2-oxo-3H-1,3-benzothiazol-6-yl)prop-2-enamide
SMILESNC(=O)C=Cc1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C10H8N2O2S/c11-9(13)4-2-6-1-3-7-8(5-6)15-10(14)12-7/h1-5H,(H2,11,13)(H,12,14)
InChIKeyOULPNNMYQRGNOB-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.09
Rot. Bonds2

About 3-(2-oxo-3H-1,3-benzothiazol-6-yl)prop-2-enamide

3-(2-oxo-3H-1,3-benzothiazol-6-yl)prop-2-enamide (PubChem CID 169481947) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is 3-(2-oxo-3H-1,3-benzothiazol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-oxo-3H-1,3-benzothiazol-6-yl)prop-2-enamide
PubChem CID169481947
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name3-(2-oxo-3H-1,3-benzothiazol-6-yl)prop-2-enamide
SMILESNC(=O)C=Cc1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C10H8N2O2S/c11-9(13)4-2-6-1-3-7-8(5-6)15-10(14)12-7/h1-5H,(H2,11,13)(H,12,14)
InChIKeyOULPNNMYQRGNOB-UHFFFAOYSA-N
XLogP1.09
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-1,3-benzothiazol-6-yl)prop-2-enamide?
The IUPAC name of 3-(2-oxo-3H-1,3-benzothiazol-6-yl)prop-2-enamide (CID 169481947) is 3-(2-oxo-3H-1,3-benzothiazol-6-yl)prop-2-enamide.
What is the SMILES notation for 3-(2-oxo-3H-1,3-benzothiazol-6-yl)prop-2-enamide?
The canonical SMILES for 3-(2-oxo-3H-1,3-benzothiazol-6-yl)prop-2-enamide is NC(=O)C=Cc1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of 3-(2-oxo-3H-1,3-benzothiazol-6-yl)prop-2-enamide?
The InChIKey is OULPNNMYQRGNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c11-9(13)4-2-6-1-3-7-8(5-6)15-10(14)12-7/h1-5H,(H2,11,13)(H,12,14).
What are the key properties of 3-(2-oxo-3H-1,3-benzothiazol-6-yl)prop-2-enamide?
3-(2-oxo-3H-1,3-benzothiazol-6-yl)prop-2-enamide has a molecular weight of 220.25 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-1,3-benzothiazol-6-yl)prop-2-enamide is sourced from PubChem (CID 169481947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).