1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C32H34N4O2S2 — CID 154350755

About 1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 154350755) has the molecular formula C32H34N4O2S2 and a molecular weight of 570.78 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 154350755
• Molecular Formula: C32H34N4O2S2
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.21
• IUPAC Name: 1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCN(CC)CCN1C(=O)C(=C(C)C=C2Sc3ccc4ccccc4c3N2CC)C(=O)N(c2ccccc2)C1=S
• InChI: InChI=1S/C32H34N4O2S2/c1-5-33(6-2)19-20-35-30(37)28(31(38)36(32(35)39)24-14-9-8-10-15-24)22(4)21-27-34(7-3)29-25-16-12-11-13-23(25)17-18-26(29)40-27/h8-18,21H,5-7,19-20H2,1-4H3
• InChIKey: RXQVGTWTIBKCEW-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 47.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 154350755) is 1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)CCN1C(=O)C(=C(C)C=C2Sc3ccc4ccccc4c3N2CC)C(=O)N(c2ccccc2)C1=S.

What is the InChIKey of 1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is RXQVGTWTIBKCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2S2/c1-5-33(6-2)19-20-35-30(37)28(31(38)36(32(35)39)24-14-9-8-10-15-24)22(4)21-27-34(7-3)29-25-16-12-11-13-23(25)17-18-26(29)40-27/h8-18,21H,5-7,19-20H2,1-4H3.

What are the key properties of 1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 570.78 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 154350755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).