(E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C24H18ClN3O4S — CID 43966597

About (E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 43966597) has the molecular formula C24H18ClN3O4S and a molecular weight of 479.95 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• PubChem CID: 43966597
• Molecular Formula: C24H18ClN3O4S
• Molecular Weight: 479.95 g/mol
• Exact Mass: 479.07
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• SMILES: COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)/C=C/c3ccc4c(c3)OCO4)nc12
• InChI: InChI=1S/C24H18ClN3O4S/c1-30-19-8-6-17(25)23-22(19)27-24(33-23)28(13-16-3-2-10-26-12-16)21(29)9-5-15-4-7-18-20(11-15)32-14-31-18/h2-12H,13-14H2,1H3/b9-5+
• InChIKey: DFQFSEUHTHNHIY-WEVVVXLNSA-N
• XLogP: 5.33
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.95
LogP ≤ 5	5.33
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-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 43966597) is (E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)/C=C/c3ccc4c(c3)OCO4)nc12.

What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

The InChIKey is DFQFSEUHTHNHIY-WEVVVXLNSA-N. The full InChI is InChI=1S/C24H18ClN3O4S/c1-30-19-8-6-17(25)23-22(19)27-24(33-23)28(13-16-3-2-10-26-12-16)21(29)9-5-15-4-7-18-20(11-15)32-14-31-18/h2-12H,13-14H2,1H3/b9-5+.

What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

(E)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 479.95 g/mol, XLogP of 5.33, 6 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-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 43966597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).