N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide

C26H25N3O3S3 — CID 16874500

IUPACN-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C26H25N3O3S3/c1-5-15-29(16-6-2)35(31,32)20-13-11-19(12-14-20)24(30)28-26-23(17(3)18(4)33-26)25-27-21-9-7-8-10-22(21)34-25/h5-14H,1-2,15-16H2,3-4H3,(H,28,30)
InChIKeyXYFKFHSCFUXWJE-UHFFFAOYSA-N
MW523.71 g/mol
LogP6.26
Rot. Bonds9

About N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide

N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide (PubChem CID 16874500) has the molecular formula C26H25N3O3S3 and a molecular weight of 523.71 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide
PubChem CID16874500
Molecular FormulaC26H25N3O3S3
Molecular Weight523.71 g/mol
Exact Mass523.11
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C26H25N3O3S3/c1-5-15-29(16-6-2)35(31,32)20-13-11-19(12-14-20)24(30)28-26-23(17(3)18(4)33-26)25-27-21-9-7-8-10-22(21)34-25/h5-14H,1-2,15-16H2,3-4H3,(H,28,30)
InChIKeyXYFKFHSCFUXWJE-UHFFFAOYSA-N
XLogP6.26
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 16874523
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993812
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 121046252
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]naphthalene-2-carboxamide
CID 16874515
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 2329873
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18580114
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide
CID 3492766
ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43981161
4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4215772
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;hydrochloride
CID 16806407
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide
CID 16874519
2-(benzenesulfonamido)-N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]benzamide
CID 16874544

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide (CID 16874500) is N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide?
The InChIKey is XYFKFHSCFUXWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S3/c1-5-15-29(16-6-2)35(31,32)20-13-11-19(12-14-20)24(30)28-26-23(17(3)18(4)33-26)25-27-21-9-7-8-10-22(21)34-25/h5-14H,1-2,15-16H2,3-4H3,(H,28,30).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide?
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide has a molecular weight of 523.71 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide is sourced from PubChem (CID 16874500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).