N,N-bis(prop-2-enyl)-1,2,3-benzothiadiazole-5-carboxamide

C13H13N3OS — CID 707570

IUPACN,N-bis(prop-2-enyl)-1,2,3-benzothiadiazole-5-carboxamide
SMILESC=CCN(CC=C)C(=O)c1ccc2snnc2c1
InChIInChI=1S/C13H13N3OS/c1-3-7-16(8-4-2)13(17)10-5-6-12-11(9-10)14-15-18-12/h3-6,9H,1-2,7-8H2
InChIKeyOEGYNHJFOZAYOI-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.51
Rot. Bonds5

About N,N-bis(prop-2-enyl)-1,2,3-benzothiadiazole-5-carboxamide

N,N-bis(prop-2-enyl)-1,2,3-benzothiadiazole-5-carboxamide (PubChem CID 707570) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is N,N-bis(prop-2-enyl)-1,2,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN,N-bis(prop-2-enyl)-1,2,3-benzothiadiazole-5-carboxamide
PubChem CID707570
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC NameN,N-bis(prop-2-enyl)-1,2,3-benzothiadiazole-5-carboxamide
SMILESC=CCN(CC=C)C(=O)c1ccc2snnc2c1
InChIInChI=1S/C13H13N3OS/c1-3-7-16(8-4-2)13(17)10-5-6-12-11(9-10)14-15-18-12/h3-6,9H,1-2,7-8H2
InChIKeyOEGYNHJFOZAYOI-UHFFFAOYSA-N
XLogP2.51
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(prop-2-enyl)-1,2,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N,N-bis(prop-2-enyl)-1,2,3-benzothiadiazole-5-carboxamide (CID 707570) is N,N-bis(prop-2-enyl)-1,2,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N,N-bis(prop-2-enyl)-1,2,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N,N-bis(prop-2-enyl)-1,2,3-benzothiadiazole-5-carboxamide is C=CCN(CC=C)C(=O)c1ccc2snnc2c1.
What is the InChIKey of N,N-bis(prop-2-enyl)-1,2,3-benzothiadiazole-5-carboxamide?
The InChIKey is OEGYNHJFOZAYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-3-7-16(8-4-2)13(17)10-5-6-12-11(9-10)14-15-18-12/h3-6,9H,1-2,7-8H2.
What are the key properties of N,N-bis(prop-2-enyl)-1,2,3-benzothiadiazole-5-carboxamide?
N,N-bis(prop-2-enyl)-1,2,3-benzothiadiazole-5-carboxamide has a molecular weight of 259.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(prop-2-enyl)-1,2,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 707570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).