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

C23H25N3O5S2 — CID 55545420

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCOCCN(C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2s1
InChIInChI=1S/C23H25N3O5S2/c1-30-15-14-26(23-24-20-4-2-3-5-21(20)32-23)22(27)11-8-18-6-9-19(10-7-18)33(28,29)25-12-16-31-17-13-25/h2-11H,12-17H2,1H3/b11-8+
InChIKeyLEUMSWOCPRIYGH-DHZHZOJOSA-N
MW487.60 g/mol
LogP3.01
Rot. Bonds8

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

(E)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 55545420) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID55545420
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCOCCN(C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2s1
InChIInChI=1S/C23H25N3O5S2/c1-30-15-14-26(23-24-20-4-2-3-5-21(20)32-23)22(27)11-8-18-6-9-19(10-7-18)33(28,29)25-12-16-31-17-13-25/h2-11H,12-17H2,1H3/b11-8+
InChIKeyLEUMSWOCPRIYGH-DHZHZOJOSA-N
XLogP3.01
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 16559872
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)-N-(2-methoxyethyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 55546272
ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate
CID 55725920
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
CID 7622640
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
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide
CID 29137990
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74906921
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 34189725
(E)-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 46591934
(E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 26994510

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 55545420) is (E)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is COCCN(C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is LEUMSWOCPRIYGH-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-30-15-14-26(23-24-20-4-2-3-5-21(20)32-23)22(27)11-8-18-6-9-19(10-7-18)33(28,29)25-12-16-31-17-13-25/h2-11H,12-17H2,1H3/b11-8+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 487.60 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 55545420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).