N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide

C17H21N3O3S2 — CID 993382

IUPACN-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1
InChIInChI=1S/C17H21N3O3S2/c1-5-9-20(10-6-2)25(22,23)13-7-8-14-15(11-13)24-17(18-14)19-16(21)12(3)4/h5-8,11-12H,1-2,9-10H2,3-4H3,(H,18,19,21)
InChIKeyHSHKPMFSIZIFBZ-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.25
Rot. Bonds8

About N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide

N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide (PubChem CID 993382) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
PubChem CID993382
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC NameN-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1
InChIInChI=1S/C17H21N3O3S2/c1-5-9-20(10-6-2)25(22,23)13-7-8-14-15(11-13)24-17(18-14)19-16(21)12(3)4/h5-8,11-12H,1-2,9-10H2,3-4H3,(H,18,19,21)
InChIKeyHSHKPMFSIZIFBZ-UHFFFAOYSA-N
XLogP3.25
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Benzothiazolamine, 6-(methylsulfonyl)-
CID 87152
2-Amino-1,3-benzothiazole-6-sulfonamide
CID 734502
N-[4-(1,3-benzothiazol-2-ylsulfamoyl)phenyl]acetamide
CID 541218
N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 670282
2-(Acetoacetamido)benzothiazole
CID 20820
S-(2-(2-Benzothiazolylamino)-2-oxoethyl) ethanethioate
CID 112568
N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
CID 1225609
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
CID 2954087
Acetamide, N-2-benzothiazolyl-
CID 350459
N-[amino(1,3-benzothiazol-2-ylamino)methylene]-3-methylbutanamide
CID 9551574
N-[6-(methylsulfonyl)benzothiazol-2-yl]-2-morpholin-4-ylacetamide
CID 1271512
N-(1,3-benzothiazol-2-yl)-2-methyl-N'-(2-methylpropanoyl)propanehydrazide
CID 1906778

Frequently Asked Questions

What is the IUPAC name of N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide (CID 993382) is N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide is C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1.
What is the InChIKey of N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide?
The InChIKey is HSHKPMFSIZIFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-5-9-20(10-6-2)25(22,23)13-7-8-14-15(11-13)24-17(18-14)19-16(21)12(3)4/h5-8,11-12H,1-2,9-10H2,3-4H3,(H,18,19,21).
What are the key properties of N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide?
N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide has a molecular weight of 379.51 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 993382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).