4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide

C23H21N3O3S2 — CID 43943845

IUPAC4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C23H21N3O3S2/c1-4-15-26-20-14-11-16-7-5-6-8-19(16)21(20)30-23(26)24-22(27)17-9-12-18(13-10-17)31(28,29)25(2)3/h4-14H,1,15H2,2-3H3/b24-23-
InChIKeyMQLROVGGOFQGQN-VHXPQNKSSA-N
MW451.57 g/mol
LogP4.03
Rot. Bonds5

About 4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide

4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 43943845) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
PubChem CID43943845
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC Name4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C23H21N3O3S2/c1-4-15-26-20-14-11-16-7-5-6-8-19(16)21(20)30-23(26)24-22(27)17-9-12-18(13-10-17)31(28,29)25(2)3/h4-14H,1,15H2,2-3H3/b24-23-
InChIKeyMQLROVGGOFQGQN-VHXPQNKSSA-N
XLogP4.03
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.03
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-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43943827
ethyl 4-[4-[(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43944185
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43944692
2-chloro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43943639
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 18572808
2-[2-oxo-2-[(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)amino]ethoxy]-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)acetamide
CID 43944742
5-chloro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 43943916
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941823
4-propan-2-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41148907
5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide
CID 2151214
4-ethylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7553235
4-tert-butyl-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 4191264

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide (CID 43943845) is 4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c3ccccc3ccc21.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
The InChIKey is MQLROVGGOFQGQN-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-4-15-26-20-14-11-16-7-5-6-8-19(16)21(20)30-23(26)24-22(27)17-9-12-18(13-10-17)31(28,29)25(2)3/h4-14H,1,15H2,2-3H3/b24-23-.
What are the key properties of 4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 451.57 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43943845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).