3-[2-[[2-cyano-3-[[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid

C32H32N3O4S2+ — CID 76760304

About 3-[2-[[2-cyano-3-[[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid

3-[2-[[2-cyano-3-[[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid (PubChem CID 76760304) has the molecular formula C32H32N3O4S2+ and a molecular weight of 586.76 g/mol. Its IUPAC name is 3-[2-[[2-cyano-3-[[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[2-cyano-3-[[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
• PubChem CID: 76760304
• Molecular Formula: C32H32N3O4S2+
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.18
• IUPAC Name: 3-[2-[[2-cyano-3-[[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
• SMILES: Cc1ccc2c(c1)N(CCOC=O)C(=CC1=C(C#N)C(=Cc3sc4ccccc4[n+]3CCC(=O)O)CC(C)(C)C1)S2
• InChI: InChI=1S/C32H31N3O4S2/c1-21-8-9-28-26(14-21)35(12-13-39-20-36)30(41-28)16-23-18-32(2,3)17-22(24(23)19-33)15-29-34(11-10-31(37)38)25-6-4-5-7-27(25)40-29/h4-9,14-16,20H,10-13,17-18H2,1-3H3/p+1
• InChIKey: VWNHBGQZOHWHOI-UHFFFAOYSA-O
• XLogP: 6.62
• TPSA: 94.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-cyano-3-[[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?

The IUPAC name of 3-[2-[[2-cyano-3-[[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid (CID 76760304) is 3-[2-[[2-cyano-3-[[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[[2-cyano-3-[[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[[2-cyano-3-[[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid is Cc1ccc2c(c1)N(CCOC=O)C(=CC1=C(C#N)C(=Cc3sc4ccccc4[n+]3CCC(=O)O)CC(C)(C)C1)S2.

What is the InChIKey of 3-[2-[[2-cyano-3-[[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?

The InChIKey is VWNHBGQZOHWHOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H31N3O4S2/c1-21-8-9-28-26(14-21)35(12-13-39-20-36)30(41-28)16-23-18-32(2,3)17-22(24(23)19-33)15-29-34(11-10-31(37)38)25-6-4-5-7-27(25)40-29/h4-9,14-16,20H,10-13,17-18H2,1-3H3/p+1.

What are the key properties of 3-[2-[[2-cyano-3-[[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?

3-[2-[[2-cyano-3-[[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid has a molecular weight of 586.76 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-cyano-3-[[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid is sourced from PubChem (CID 76760304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).