(E)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C21H23N3O6S2 — CID 1188153

IUPAC(E)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O6S2/c1-24(2)32(26,27)14-7-8-15-18(12-14)31-21(22-15)23-19(25)9-6-13-10-16(28-3)20(30-5)17(11-13)29-4/h6-12H,1-5H3,(H,22,23,25)/b9-6+
InChIKeyHKEZTFCKZOQEKN-RMKNXTFCSA-N
MW477.56 g/mol
LogP3.22
Rot. Bonds8

About (E)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 1188153) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is (E)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID1188153
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC Name(E)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O6S2/c1-24(2)32(26,27)14-7-8-15-18(12-14)31-21(22-15)23-19(25)9-6-13-10-16(28-3)20(30-5)17(11-13)29-4/h6-12H,1-5H3,(H,22,23,25)/b9-6+
InChIKeyHKEZTFCKZOQEKN-RMKNXTFCSA-N
XLogP3.22
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 1188153) is (E)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is HKEZTFCKZOQEKN-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-24(2)32(26,27)14-7-8-15-18(12-14)31-21(22-15)23-19(25)9-6-13-10-16(28-3)20(30-5)17(11-13)29-4/h6-12H,1-5H3,(H,22,23,25)/b9-6+.
What are the key properties of (E)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 477.56 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1188153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).