(E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide

C24H26ClN3O3S — CID 29138545

IUPAC(E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCOc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3Cl)nc12
InChIInChI=1S/C24H26ClN3O3S/c1-17-7-9-20(30-2)22-23(17)32-24(26-22)28(12-11-27-13-15-31-16-14-27)21(29)10-8-18-5-3-4-6-19(18)25/h3-10H,11-16H2,1-2H3/b10-8+
InChIKeyIDGZYQLIOQFNJE-CSKARUKUSA-N
MW472.01 g/mol
LogP4.65
Rot. Bonds7

About (E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide (PubChem CID 29138545) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
PubChem CID29138545
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Name(E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCOc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3Cl)nc12
InChIInChI=1S/C24H26ClN3O3S/c1-17-7-9-20(30-2)22-23(17)32-24(26-22)28(12-11-27-13-15-31-16-14-27)21(29)10-8-18-5-3-4-6-19(18)25/h3-10H,11-16H2,1-2H3/b10-8+
InChIKeyIDGZYQLIOQFNJE-CSKARUKUSA-N
XLogP4.65
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.65
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)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43960301
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylprop-2-enamide;hydrochloride
CID 18583399
5-chloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 18583436
(E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 30711127
(E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide;hydrochloride
CID 121047579
(E)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 29278125
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-naphthalen-1-ylacetamide;hydrochloride
CID 44933925
3-chloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072973
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 18583416
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-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride
CID 44934953
(E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 41115408

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide (CID 29138545) is (E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-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-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide is COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3Cl)nc12.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The InChIKey is IDGZYQLIOQFNJE-CSKARUKUSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-17-7-9-20(30-2)22-23(17)32-24(26-22)28(12-11-27-13-15-31-16-14-27)21(29)10-8-18-5-3-4-6-19(18)25/h3-10H,11-16H2,1-2H3/b10-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide has a molecular weight of 472.01 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 29138545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).