N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C22H25N3O5S2 — CID 4575832

IUPACN-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)C=Cc3ccc(OC)c(OC)c3)sc2c1
InChIInChI=1S/C22H25N3O5S2/c1-5-25(6-2)32(27,28)16-9-10-17-20(14-16)31-22(23-17)24-21(26)12-8-15-7-11-18(29-3)19(13-15)30-4/h7-14H,5-6H2,1-4H3,(H,23,24,26)
InChIKeyFSUHFFZUUWSJSB-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.00
Rot. Bonds9

About N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 4575832) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID4575832
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC NameN-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)C=Cc3ccc(OC)c(OC)c3)sc2c1
InChIInChI=1S/C22H25N3O5S2/c1-5-25(6-2)32(27,28)16-9-10-17-20(14-16)31-22(23-17)24-21(26)12-8-15-7-11-18(29-3)19(13-15)30-4/h7-14H,5-6H2,1-4H3,(H,23,24,26)
InChIKeyFSUHFFZUUWSJSB-UHFFFAOYSA-N
XLogP4.00
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43952372
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2330150
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 53268871
(E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19177921
3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1178463
(E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide
CID 6085818
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3937813
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 44819486
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6213032
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212097
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide
CID 90601785

Frequently Asked Questions

What is the IUPAC name of N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 4575832) is N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)C=Cc3ccc(OC)c(OC)c3)sc2c1.
What is the InChIKey of N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is FSUHFFZUUWSJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-5-25(6-2)32(27,28)16-9-10-17-20(14-16)31-22(23-17)24-21(26)12-8-15-7-11-18(29-3)19(13-15)30-4/h7-14H,5-6H2,1-4H3,(H,23,24,26).
What are the key properties of N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 475.59 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4575832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).