2-[[1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid

C42H48N5O9S3+ — CID 123196988

About 2-[[1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid

2-[[1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid (PubChem CID 123196988) has the molecular formula C42H48N5O9S3+ and a molecular weight of 863.07 g/mol. Its IUPAC name is 2-[[1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid
• PubChem CID: 123196988
• Molecular Formula: C42H48N5O9S3+
• Molecular Weight: 863.07 g/mol
• Exact Mass: 862.26
• IUPAC Name: 2-[[1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid
• SMILES: CCN1C(=CC=C2C=C(C=Cc3sc4ccccc4[n+]3CC)CC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)(C(=O)NCCS(=O)(=O)O)C2)Sc2ccccc21
• InChI: InChI=1S/C42H47N5O9S3/c1-3-45-31-12-7-9-14-33(31)57-37(45)21-17-29-26-30(18-22-38-46(4-2)32-13-8-10-15-34(32)58-38)28-42(27-29,41(52)44-24-25-59(53,54)55)40(51)43-23-11-5-6-16-39(50)56-47-35(48)19-20-36(47)49/h7-10,12-15,17-18,21-22,26H,3-6,11,16,19-20,23-25,27-28H2,1-2H3,(H2-,43,44,51,52,53,54,55)/p+1
• InChIKey: LUKKOCSRGYWGLC-UHFFFAOYSA-O
• XLogP: 5.62
• TPSA: 183.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.07
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid (CID 123196988) is 2-[[1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid is CCN1C(=CC=C2C=C(C=Cc3sc4ccccc4[n+]3CC)CC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)(C(=O)NCCS(=O)(=O)O)C2)Sc2ccccc21.

What is the InChIKey of 2-[[1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid?

The InChIKey is LUKKOCSRGYWGLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H47N5O9S3/c1-3-45-31-12-7-9-14-33(31)57-37(45)21-17-29-26-30(18-22-38-46(4-2)32-13-8-10-15-34(32)58-38)28-42(27-29,41(52)44-24-25-59(53,54)55)40(51)43-23-11-5-6-16-39(50)56-47-35(48)19-20-36(47)49/h7-10,12-15,17-18,21-22,26H,3-6,11,16,19-20,23-25,27-28H2,1-2H3,(H2-,43,44,51,52,53,54,55)/p+1.

What are the key properties of 2-[[1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid?

2-[[1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid has a molecular weight of 863.07 g/mol, XLogP of 5.62, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 123196988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).