(E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide

C18H17N3O3S3 — CID 25397818

IUPAC(E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc3nc(SC)sc3c2)cc1
InChIInChI=1S/C18H17N3O3S3/c1-19-27(23,24)14-7-3-12(4-8-14)5-10-17(22)20-13-6-9-15-16(11-13)26-18(21-15)25-2/h3-11,19H,1-2H3,(H,20,22)/b10-5+
InChIKeyAYYGXUNXYCOJPI-BJMVGYQFSA-N
MW419.55 g/mol
LogP3.58
Rot. Bonds6

About (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide

(E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide (PubChem CID 25397818) has the molecular formula C18H17N3O3S3 and a molecular weight of 419.55 g/mol. Its IUPAC name is (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide
PubChem CID25397818
Molecular FormulaC18H17N3O3S3
Molecular Weight419.55 g/mol
Exact Mass419.04
IUPAC Name(E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc3nc(SC)sc3c2)cc1
InChIInChI=1S/C18H17N3O3S3/c1-19-27(23,24)14-7-3-12(4-8-14)5-10-17(22)20-13-6-9-15-16(11-13)26-18(21-15)25-2/h3-11,19H,1-2H3,(H,20,22)/b10-5+
InChIKeyAYYGXUNXYCOJPI-BJMVGYQFSA-N
XLogP3.58
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(methylsulfamoyl)phenyl]-N-phenylprop-2-enamide
CID 51280623
(E)-3-(3,4-dichlorophenyl)-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9219752
3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 4587182
(E)-3-[4-(methylsulfamoyl)phenyl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 25391728
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 56572225
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
(E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide
CID 94849717
(E)-3-[4-(methylsulfamoyl)phenyl]-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
CID 34552188
1-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclopentane-1-carboxamide
CID 60866672
(E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane
CID 142253716
(E)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 55555607
3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50840016

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide (CID 25397818) is (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide is CNS(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc3nc(SC)sc3c2)cc1.
What is the InChIKey of (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide?
The InChIKey is AYYGXUNXYCOJPI-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H17N3O3S3/c1-19-27(23,24)14-7-3-12(4-8-14)5-10-17(22)20-13-6-9-15-16(11-13)26-18(21-15)25-2/h3-11,19H,1-2H3,(H,20,22)/b10-5+.
What are the key properties of (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide?
(E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide has a molecular weight of 419.55 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide is sourced from PubChem (CID 25397818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).