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

C22H21N3O3S2 — CID 6085818

IUPAC(E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccccc3)sc2c1
InChIInChI=1S/C22H21N3O3S2/c1-3-14-25(15-4-2)30(27,28)18-11-12-19-20(16-18)29-22(23-19)24-21(26)13-10-17-8-6-5-7-9-17/h3-13,16H,1-2,14-15H2,(H,23,24,26)/b13-10+
InChIKeyAEHSMSMWTSLSOK-JLHYYAGUSA-N
MW439.56 g/mol
LogP4.31
Rot. Bonds9

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

(E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 6085818) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID6085818
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Name(E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccccc3)sc2c1
InChIInChI=1S/C22H21N3O3S2/c1-3-14-25(15-4-2)30(27,28)18-11-12-19-20(16-18)29-22(23-19)24-21(26)13-10-17-8-6-5-7-9-17/h3-13,16H,1-2,14-15H2,(H,23,24,26)/b13-10+
InChIKeyAEHSMSMWTSLSOK-JLHYYAGUSA-N
XLogP4.31
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4575832
N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 5220978
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 53268886
N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4-dimethoxybenzamide
CID 3399066
(E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2666768
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 18560934
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-phenylpropanamide
CID 3472361
3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 4587182
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 3315451
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 5176556
3-(1,3-benzodioxol-5-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4064835

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide (CID 6085818) is (E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide is C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccccc3)sc2c1.
What is the InChIKey of (E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is AEHSMSMWTSLSOK-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-3-14-25(15-4-2)30(27,28)18-11-12-19-20(16-18)29-22(23-19)24-21(26)13-10-17-8-6-5-7-9-17/h3-13,16H,1-2,14-15H2,(H,23,24,26)/b13-10+.
What are the key properties of (E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide?
(E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 439.56 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 6085818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).