4-[bis(prop-2-enyl)sulfamoyl]-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

C21H20FN3O3S2 — CID 3470189

IUPAC4-[bis(prop-2-enyl)sulfamoyl]-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)ccc3n2C)cc1
InChIInChI=1S/C21H20FN3O3S2/c1-4-12-25(13-5-2)30(27,28)17-9-6-15(7-10-17)20(26)23-21-24(3)18-11-8-16(22)14-19(18)29-21/h4-11,14H,1-2,12-13H2,3H3/b23-21-
InChIKeyREQFGCVYBLNGKO-LNVKXUELSA-N
MW445.54 g/mol
LogP3.48
Rot. Bonds7

About 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(prop-2-enyl)sulfamoyl]-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3470189) has the molecular formula C21H20FN3O3S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)sulfamoyl]-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3470189
Molecular FormulaC21H20FN3O3S2
Molecular Weight445.54 g/mol
Exact Mass445.09
IUPAC Name4-[bis(prop-2-enyl)sulfamoyl]-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)ccc3n2C)cc1
InChIInChI=1S/C21H20FN3O3S2/c1-4-12-25(13-5-2)30(27,28)17-9-6-15(7-10-17)20(26)23-21-24(3)18-11-8-16(22)14-19(18)29-21/h4-11,14H,1-2,12-13H2,3H3/b23-21-
InChIKeyREQFGCVYBLNGKO-LNVKXUELSA-N
XLogP3.48
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3470189) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)ccc3n2C)cc1.
What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is REQFGCVYBLNGKO-LNVKXUELSA-N. The full InChI is InChI=1S/C21H20FN3O3S2/c1-4-12-25(13-5-2)30(27,28)17-9-6-15(7-10-17)20(26)23-21-24(3)18-11-8-16(22)14-19(18)29-21/h4-11,14H,1-2,12-13H2,3H3/b23-21-.
What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 445.54 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3470189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).