3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide

C17H13N3O5S2 — CID 4064835

IUPAC3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESNS(=O)(=O)c1ccc2nc(NC(=O)C=Cc3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C17H13N3O5S2/c18-27(22,23)11-3-4-12-15(8-11)26-17(19-12)20-16(21)6-2-10-1-5-13-14(7-10)25-9-24-13/h1-8H,9H2,(H2,18,22,23)(H,19,20,21)
InChIKeyRGPIKIWIEJKZCD-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.32
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 4064835) has the molecular formula C17H13N3O5S2 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID4064835
Molecular FormulaC17H13N3O5S2
Molecular Weight403.44 g/mol
Exact Mass403.03
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESNS(=O)(=O)c1ccc2nc(NC(=O)C=Cc3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C17H13N3O5S2/c18-27(22,23)11-3-4-12-15(8-11)26-17(19-12)20-16(21)6-2-10-1-5-13-14(7-10)25-9-24-13/h1-8H,9H2,(H2,18,22,23)(H,19,20,21)
InChIKeyRGPIKIWIEJKZCD-UHFFFAOYSA-N
XLogP2.32
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1294378
(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
(E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2666768
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4575832
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108760817
3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673
(E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19177921
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1322726
(E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide
CID 6085818
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 56572225
3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 4172029

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 4064835) is 3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide is NS(=O)(=O)c1ccc2nc(NC(=O)C=Cc3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is RGPIKIWIEJKZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S2/c18-27(22,23)11-3-4-12-15(8-11)26-17(19-12)20-16(21)6-2-10-1-5-13-14(7-10)25-9-24-13/h1-8H,9H2,(H2,18,22,23)(H,19,20,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 403.44 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 4064835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).