4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide

C22H22ClN3O3S2 — CID 5079934

IUPAC4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(Cl)ccc(C)c3n2C)cc1
InChIInChI=1S/C22H22ClN3O3S2/c1-5-13-26(14-6-2)31(28,29)17-10-8-16(9-11-17)21(27)24-22-25(4)19-15(3)7-12-18(23)20(19)30-22/h5-12H,1-2,13-14H2,3-4H3/b24-22-
InChIKeyGYBQICJLXJQLOE-GYHWCHFESA-N
MW476.02 g/mol
LogP4.31
Rot. Bonds7

About 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 5079934) has the molecular formula C22H22ClN3O3S2 and a molecular weight of 476.02 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID5079934
Molecular FormulaC22H22ClN3O3S2
Molecular Weight476.02 g/mol
Exact Mass475.08
IUPAC Name4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(Cl)ccc(C)c3n2C)cc1
InChIInChI=1S/C22H22ClN3O3S2/c1-5-13-26(14-6-2)31(28,29)17-10-8-16(9-11-17)21(27)24-22-25(4)19-15(3)7-12-18(23)20(19)30-22/h5-12H,1-2,13-14H2,3-4H3/b24-22-
InChIKeyGYBQICJLXJQLOE-GYHWCHFESA-N
XLogP4.31
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 54.31
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

N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide
CID 4107936
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide
CID 41364141
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 40885080
N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 40952216
4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 42388148
4-[bis(2-methylpropyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5253197
ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3458641
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 5123141
4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40951378
4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4656838
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996818
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3317686

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 5079934) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(Cl)ccc(C)c3n2C)cc1.
What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is GYBQICJLXJQLOE-GYHWCHFESA-N. The full InChI is InChI=1S/C22H22ClN3O3S2/c1-5-13-26(14-6-2)31(28,29)17-10-8-16(9-11-17)21(27)24-22-25(4)19-15(3)7-12-18(23)20(19)30-22/h5-12H,1-2,13-14H2,3-4H3/b24-22-.
What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 476.02 g/mol, XLogP of 4.31, 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-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 5079934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).