3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide

C23H24ClN3O4S2 — CID 74592495

IUPAC3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)C=Cc3ccccc3Cl)sc2c1
InChIInChI=1S/C23H24ClN3O4S2/c1-33(29,30)18-7-8-20-21(16-18)32-23(25-20)27(11-10-26-12-14-31-15-13-26)22(28)9-6-17-4-2-3-5-19(17)24/h2-9,16H,10-15H2,1H3
InChIKeyJEMJWNPHPVYEKX-UHFFFAOYSA-N
MW506.05 g/mol
LogP3.73
Rot. Bonds7

About 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide

3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide (PubChem CID 74592495) has the molecular formula C23H24ClN3O4S2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
PubChem CID74592495
Molecular FormulaC23H24ClN3O4S2
Molecular Weight506.05 g/mol
Exact Mass505.09
IUPAC Name3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)C=Cc3ccccc3Cl)sc2c1
InChIInChI=1S/C23H24ClN3O4S2/c1-33(29,30)18-7-8-20-21(16-18)32-23(25-20)27(11-10-26-12-14-31-15-13-26)22(28)9-6-17-4-2-3-5-19(17)24/h2-9,16H,10-15H2,1H3
InChIKeyJEMJWNPHPVYEKX-UHFFFAOYSA-N
XLogP3.73
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 53.73
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)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 29278125
(E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride
CID 44934953
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278552
3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
CID 44947976
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44947956
3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 71961923
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride
CID 44947891
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride
CID 44947948
(E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 29138545
3,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278621
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 73452275
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 44947920

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide (CID 74592495) is 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide is CS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)C=Cc3ccccc3Cl)sc2c1.
What is the InChIKey of 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The InChIKey is JEMJWNPHPVYEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S2/c1-33(29,30)18-7-8-20-21(16-18)32-23(25-20)27(11-10-26-12-14-31-15-13-26)22(28)9-6-17-4-2-3-5-19(17)24/h2-9,16H,10-15H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide has a molecular weight of 506.05 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 74592495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).