diethyl 5-[2-(3H-1,3-benzothiazol-2-ylidene)ethylidene]-4-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1,1-dicarboxylate

C32H32ClN2O4S2+ — CID 54154648

About diethyl 5-[2-(3H-1,3-benzothiazol-2-ylidene)ethylidene]-4-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1,1-dicarboxylate

diethyl 5-[2-(3H-1,3-benzothiazol-2-ylidene)ethylidene]-4-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1,1-dicarboxylate (PubChem CID 54154648) has the molecular formula C32H32ClN2O4S2+ and a molecular weight of 608.21 g/mol. Its IUPAC name is diethyl 5-[2-(3H-1,3-benzothiazol-2-ylidene)ethylidene]-4-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[2-(3H-1,3-benzothiazol-2-ylidene)ethylidene]-4-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1,1-dicarboxylate
• PubChem CID: 54154648
• Molecular Formula: C32H32ClN2O4S2+
• Molecular Weight: 608.21 g/mol
• Exact Mass: 607.15
• IUPAC Name: diethyl 5-[2-(3H-1,3-benzothiazol-2-ylidene)ethylidene]-4-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1,1-dicarboxylate
• SMILES: CCOC(=O)C1(C(=O)OCC)CC(=CC=C2Nc3ccccc3S2)C(Cl)=C(C=Cc2sc3ccccc3[n+]2CC)C1
• InChI: InChI=1S/C32H31ClN2O4S2/c1-4-35-24-12-8-10-14-26(24)41-28(35)18-16-22-20-32(30(36)38-5-2,31(37)39-6-3)19-21(29(22)33)15-17-27-34-23-11-7-9-13-25(23)40-27/h7-18H,4-6,19-20H2,1-3H3/p+1
• InChIKey: IDOGFLLHBIWMPN-UHFFFAOYSA-O
• XLogP: 7.61
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.21
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2-(3H-1,3-benzothiazol-2-ylidene)ethylidene]-4-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1,1-dicarboxylate?

The IUPAC name of diethyl 5-[2-(3H-1,3-benzothiazol-2-ylidene)ethylidene]-4-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1,1-dicarboxylate (CID 54154648) is diethyl 5-[2-(3H-1,3-benzothiazol-2-ylidene)ethylidene]-4-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1,1-dicarboxylate.

What is the SMILES notation for diethyl 5-[2-(3H-1,3-benzothiazol-2-ylidene)ethylidene]-4-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1,1-dicarboxylate?

The canonical SMILES for diethyl 5-[2-(3H-1,3-benzothiazol-2-ylidene)ethylidene]-4-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(=CC=C2Nc3ccccc3S2)C(Cl)=C(C=Cc2sc3ccccc3[n+]2CC)C1.

What is the InChIKey of diethyl 5-[2-(3H-1,3-benzothiazol-2-ylidene)ethylidene]-4-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1,1-dicarboxylate?

The InChIKey is IDOGFLLHBIWMPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H31ClN2O4S2/c1-4-35-24-12-8-10-14-26(24)41-28(35)18-16-22-20-32(30(36)38-5-2,31(37)39-6-3)19-21(29(22)33)15-17-27-34-23-11-7-9-13-25(23)40-27/h7-18H,4-6,19-20H2,1-3H3/p+1.

What are the key properties of diethyl 5-[2-(3H-1,3-benzothiazol-2-ylidene)ethylidene]-4-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1,1-dicarboxylate?

diethyl 5-[2-(3H-1,3-benzothiazol-2-ylidene)ethylidene]-4-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 608.21 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[2-(3H-1,3-benzothiazol-2-ylidene)ethylidene]-4-chloro-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 54154648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).