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

C23H24ClN3O4S2 — CID 29278125

IUPAC(E)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCS(=O)(=O)c1cccc2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3Cl)nc12
InChIInChI=1S/C23H24ClN3O4S2/c1-33(29,30)20-8-4-7-19-22(20)25-23(32-19)27(12-11-26-13-15-31-16-14-26)21(28)10-9-17-5-2-3-6-18(17)24/h2-10H,11-16H2,1H3/b10-9+
InChIKeyBWVMQVXJUYCEFF-MDZDMXLPSA-N
MW506.05 g/mol
LogP3.73
Rot. Bonds7

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

(E)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide (PubChem CID 29278125) has the molecular formula C23H24ClN3O4S2 and a molecular weight of 506.05 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
PubChem CID29278125
Molecular FormulaC23H24ClN3O4S2
Molecular Weight506.05 g/mol
Exact Mass505.09
IUPAC Name(E)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCS(=O)(=O)c1cccc2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3Cl)nc12
InChIInChI=1S/C23H24ClN3O4S2/c1-33(29,30)20-8-4-7-19-22(20)25-23(32-19)27(12-11-26-13-15-31-16-14-26)21(28)10-9-17-5-2-3-6-18(17)24/h2-10H,11-16H2,1H3/b10-9+
InChIKeyBWVMQVXJUYCEFF-MDZDMXLPSA-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

3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 74769045
3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 74592495
(E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 29138545
N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide
CID 29278141
N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride
CID 44947043
2-(benzenesulfonyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44947127
3-methoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide;hydrochloride
CID 44947116
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 74757509
(E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride
CID 44934953
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide
CID 30460762
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 74769042
2,3-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44947125

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide (CID 29278125) is (E)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide is CS(=O)(=O)c1cccc2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3Cl)nc12.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The InChIKey is BWVMQVXJUYCEFF-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H24ClN3O4S2/c1-33(29,30)20-8-4-7-19-22(20)25-23(32-19)27(12-11-26-13-15-31-16-14-26)21(28)10-9-17-5-2-3-6-18(17)24/h2-10H,11-16H2,1H3/b10-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-(4-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 (E)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 29278125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).