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

C23H21F2N3O3S2 — CID 4612435

IUPAC4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)cc(F)c3n2CC=C)cc1
InChIInChI=1S/C23H21F2N3O3S2/c1-4-11-27(12-5-2)33(30,31)18-9-7-16(8-10-18)22(29)26-23-28(13-6-3)21-19(25)14-17(24)15-20(21)32-23/h4-10,14-15H,1-3,11-13H2/b26-23-
InChIKeyAKBUKQVMYQLBMW-RWEWTDSWSA-N
MW489.57 g/mol
LogP4.27
Rot. Bonds9

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

4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4612435) has the molecular formula C23H21F2N3O3S2 and a molecular weight of 489.57 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4612435
Molecular FormulaC23H21F2N3O3S2
Molecular Weight489.57 g/mol
Exact Mass489.10
IUPAC Name4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)cc(F)c3n2CC=C)cc1
InChIInChI=1S/C23H21F2N3O3S2/c1-4-11-27(12-5-2)33(30,31)18-9-7-16(8-10-18)22(29)26-23-28(13-6-3)21-19(25)14-17(24)15-20(21)32-23/h4-10,14-15H,1-3,11-13H2/b26-23-
InChIKeyAKBUKQVMYQLBMW-RWEWTDSWSA-N
XLogP4.27
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(diethylsulfamoyl)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 5112689
4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4614783
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997299
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3290198
ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3633064
4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944013
4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 3432500
ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 5180068
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5087246
2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3611708
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 4125840
4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944638

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4612435) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)cc(F)c3n2CC=C)cc1.
What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is AKBUKQVMYQLBMW-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H21F2N3O3S2/c1-4-11-27(12-5-2)33(30,31)18-9-7-16(8-10-18)22(29)26-23-28(13-6-3)21-19(25)14-17(24)15-20(21)32-23/h4-10,14-15H,1-3,11-13H2/b26-23-.
What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 489.57 g/mol, XLogP of 4.27, 9 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-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4612435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).