(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide

C21H16ClN3O2S2 — CID 18580697

About (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 18580697) has the molecular formula C21H16ClN3O2S2 and a molecular weight of 441.97 g/mol. Its IUPAC name is (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 18580697
• Molecular Formula: C21H16ClN3O2S2
• Molecular Weight: 441.97 g/mol
• Exact Mass: 441.04
• IUPAC Name: (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
• SMILES: COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)/C=C/c3cccs3)nc12
• InChI: InChI=1S/C21H16ClN3O2S2/c1-27-17-8-7-16(22)20-19(17)24-21(29-20)25(13-14-4-2-10-23-12-14)18(26)9-6-15-5-3-11-28-15/h2-12H,13H2,1H3/b9-6+
• InChIKey: JODJFUSHXZGPLM-RMKNXTFCSA-N
• XLogP: 5.66
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.97
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide (CID 18580697) is (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide.

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

The canonical SMILES for (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide is COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)/C=C/c3cccs3)nc12.

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

The InChIKey is JODJFUSHXZGPLM-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H16ClN3O2S2/c1-27-17-8-7-16(22)20-19(17)24-21(29-20)25(13-14-4-2-10-23-12-14)18(26)9-6-15-5-3-11-28-15/h2-12H,13H2,1H3/b9-6+.

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

(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 441.97 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 18580697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).