(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

C24H25Cl2N3O5S — CID 121047579

About (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

(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 (PubChem CID 121047579) has the molecular formula C24H25Cl2N3O5S and a molecular weight of 538.45 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 121047579
• Molecular Formula: C24H25Cl2N3O5S
• Molecular Weight: 538.45 g/mol
• Exact Mass: 537.09
• IUPAC Name: (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
• SMILES: COc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccc4c(c3)OCO4)nc12.Cl
• InChI: InChI=1S/C24H24ClN3O5S.ClH/c1-30-19-6-4-17(25)23-22(19)26-24(34-23)28(9-8-27-10-12-31-13-11-27)21(29)7-3-16-2-5-18-20(14-16)33-15-32-18;/h2-7,14H,8-13,15H2,1H3;1H/b7-3+
• InChIKey: MWJSEZIZIYKQAR-CDQVLDCRSA-N
• XLogP: 4.49
• TPSA: 73.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.45
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)/C=C/c3ccc4c(c3)OCO4)nc12.Cl.

What is the InChIKey of (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?

The InChIKey is MWJSEZIZIYKQAR-CDQVLDCRSA-N. The full InChI is InChI=1S/C24H24ClN3O5S.ClH/c1-30-19-6-4-17(25)23-22(19)26-24(34-23)28(9-8-27-10-12-31-13-11-27)21(29)7-3-16-2-5-18-20(14-16)33-15-32-18;/h2-7,14H,8-13,15H2,1H3;1H/b7-3+;.

What are the key properties of (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?

(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 has a molecular weight of 538.45 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 121047579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).