2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide

C10H8N2O4S — CID 68655253

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide
SMILESC=C(C(N)=O)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C10H8N2O4S/c1-6(9(11)13)12-10(14)7-4-2-3-5-8(7)17(12,15)16/h2-5H,1H2,(H2,11,13)
InChIKeyCDMGHEJLMPDMIA-UHFFFAOYSA-N
MW252.25 g/mol
LogP-0.17
Rot. Bonds2

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide (PubChem CID 68655253) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide
PubChem CID68655253
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide
SMILESC=C(C(N)=O)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C10H8N2O4S/c1-6(9(11)13)12-10(14)7-4-2-3-5-8(7)17(12,15)16/h2-5H,1H2,(H2,11,13)
InChIKeyCDMGHEJLMPDMIA-UHFFFAOYSA-N
XLogP-0.17
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide (CID 68655253) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide is C=C(C(N)=O)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is CDMGHEJLMPDMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c1-6(9(11)13)12-10(14)7-4-2-3-5-8(7)17(12,15)16/h2-5H,1H2,(H2,11,13).
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 252.25 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 68655253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).