(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one

C23H26N2O3S — CID 8685780

About (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one

(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one (PubChem CID 8685780) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one
• PubChem CID: 8685780
• Molecular Formula: C23H26N2O3S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.17
• IUPAC Name: (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one
• SMILES: CCCOc1cc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)ccc1OC
• InChI: InChI=1S/C23H26N2O3S/c1-3-14-28-22-16-17(6-12-21(22)27-2)5-11-20(26)18-7-9-19(10-8-18)25-23-24-13-4-15-29-23/h5-12,16H,3-4,13-15H2,1-2H3,(H,24,25)/b11-5+
• InChIKey: WLYJDCDZBOTPLS-VZUCSPMQSA-N
• XLogP: 5.28
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
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)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one (CID 8685780) is (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one is CCCOc1cc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)ccc1OC.

What is the InChIKey of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one?

The InChIKey is WLYJDCDZBOTPLS-VZUCSPMQSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-14-28-22-16-17(6-12-21(22)27-2)5-11-20(26)18-7-9-19(10-8-18)25-23-24-13-4-15-29-23/h5-12,16H,3-4,13-15H2,1-2H3,(H,24,25)/b11-5+.

What are the key properties of (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one?

(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one has a molecular weight of 410.54 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8685780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).