5-[(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-olate

C41H38N4O3S2 — CID 59048150

About 5-[(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-olate

5-[(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-olate (PubChem CID 59048150) has the molecular formula C41H38N4O3S2 and a molecular weight of 698.91 g/mol. Its IUPAC name is 5-[(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-olate.

Molecular Properties

• Compound Name: 5-[(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-olate
• PubChem CID: 59048150
• Molecular Formula: C41H38N4O3S2
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.24
• IUPAC Name: 5-[(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-olate
• SMILES: CCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccc5ccccc5c4[n+]3CC)=C2C2C(=O)N(C)C(=O)N(C)C2[O-])Sc2ccc3ccccc3c21
• InChI: InChI=1S/C41H38N4O3S2/c1-5-44-33(49-31-21-17-25-11-7-9-13-29(25)37(31)44)23-19-27-15-16-28(35(27)36-39(46)42(3)41(48)43(4)40(36)47)20-24-34-45(6-2)38-30-14-10-8-12-26(30)18-22-32(38)50-34/h7-14,17-24,36,39H,5-6,15-16H2,1-4H3
• InChIKey: OVAUFSJKZNCVPX-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 70.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-olate?

The IUPAC name of 5-[(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-olate (CID 59048150) is 5-[(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-olate.

What is the SMILES notation for 5-[(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-olate?

The canonical SMILES for 5-[(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-olate is CCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccc5ccccc5c4[n+]3CC)=C2C2C(=O)N(C)C(=O)N(C)C2[O-])Sc2ccc3ccccc3c21.

What is the InChIKey of 5-[(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-olate?

The InChIKey is OVAUFSJKZNCVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4O3S2/c1-5-44-33(49-31-21-17-25-11-7-9-13-29(25)37(31)44)23-19-27-15-16-28(35(27)36-39(46)42(3)41(48)43(4)40(36)47)20-24-34-45(6-2)38-30-14-10-8-12-26(30)18-22-32(38)50-34/h7-14,17-24,36,39H,5-6,15-16H2,1-4H3.

What are the key properties of 5-[(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-olate?

5-[(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-olate has a molecular weight of 698.91 g/mol, XLogP of 7.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-olate is sourced from PubChem (CID 59048150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).