(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C22H23N3O4S2 — CID 16559872

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCCN(C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2s1
InChIInChI=1S/C22H23N3O4S2/c1-2-25(22-23-19-5-3-4-6-20(19)30-22)21(26)12-9-17-7-10-18(11-8-17)31(27,28)24-13-15-29-16-14-24/h3-12H,2,13-16H2,1H3/b12-9+
InChIKeyGYAGFAVSDOXNAN-FMIVXFBMSA-N
MW457.58 g/mol
LogP3.38
Rot. Bonds6

About (E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 16559872) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID16559872
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCCN(C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2s1
InChIInChI=1S/C22H23N3O4S2/c1-2-25(22-23-19-5-3-4-6-20(19)30-22)21(26)12-9-17-7-10-18(11-8-17)31(27,28)24-13-15-29-16-14-24/h3-12H,2,13-16H2,1H3/b12-9+
InChIKeyGYAGFAVSDOXNAN-FMIVXFBMSA-N
XLogP3.38
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 55545420
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 34189725
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 73452253
N-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-N-ethyl-2-morpholin-4-ylbenzamide
CID 16560001
(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 18193244
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922743
2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide
CID 98387178
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43959218
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 73452225
3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 74592495
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43962907
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 18576586

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 16559872) is (E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is CCN(C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is GYAGFAVSDOXNAN-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-2-25(22-23-19-5-3-4-6-20(19)30-22)21(26)12-9-17-7-10-18(11-8-17)31(27,28)24-13-15-29-16-14-24/h3-12H,2,13-16H2,1H3/b12-9+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 457.58 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 16559872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).