(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

C24H27N3O4S — CID 43964468

About (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 43964468) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
• PubChem CID: 43964468
• Molecular Formula: C24H27N3O4S
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.17
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
• SMILES: COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)/C=C/c3ccc4c(c3)OCO4)nc12
• InChI: InChI=1S/C24H27N3O4S/c1-16-6-9-19(29-4)22-23(16)32-24(25-22)27(13-5-12-26(2)3)21(28)11-8-17-7-10-18-20(14-17)31-15-30-18/h6-11,14H,5,12-13,15H2,1-4H3/b11-8+
• InChIKey: ZSJNYFKPCBFMLK-DHZHZOJOSA-N
• XLogP: 4.34
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 43964468) is (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)/C=C/c3ccc4c(c3)OCO4)nc12.

What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The InChIKey is ZSJNYFKPCBFMLK-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-16-6-9-19(29-4)22-23(16)32-24(25-22)27(13-5-12-26(2)3)21(28)11-8-17-7-10-18-20(14-17)31-15-30-18/h6-11,14H,5,12-13,15H2,1-4H3/b11-8+.

What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 453.56 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 43964468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).