6-[2-[2-[2-[[3-(5-carboxypentyl)-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-4-methyl-1,3-thiazol-3-yl]hexanoic acid

C33H42N3O7S3+ — CID 72606900

About 6-[2-[2-[2-[[3-(5-carboxypentyl)-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-4-methyl-1,3-thiazol-3-yl]hexanoic acid

6-[2-[2-[2-[[3-(5-carboxypentyl)-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-4-methyl-1,3-thiazol-3-yl]hexanoic acid (PubChem CID 72606900) has the molecular formula C33H42N3O7S3+ and a molecular weight of 688.91 g/mol. Its IUPAC name is 6-[2-[2-[2-[[3-(5-carboxypentyl)-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-4-methyl-1,3-thiazol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[2-[[3-(5-carboxypentyl)-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-4-methyl-1,3-thiazol-3-yl]hexanoic acid
• PubChem CID: 72606900
• Molecular Formula: C33H42N3O7S3+
• Molecular Weight: 688.91 g/mol
• Exact Mass: 688.22
• IUPAC Name: 6-[2-[2-[2-[[3-(5-carboxypentyl)-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-4-methyl-1,3-thiazol-3-yl]hexanoic acid
• SMILES: CCn1c(=Cc2sc3cc(OC)c(OC)cc3[n+]2CCCCCC(=O)O)sc(=CC=C2SC=C(C)N2CCCCCC(=O)O)c1=O
• InChI: InChI=1S/C33H41N3O7S3/c1-5-34-29(45-26(33(34)41)14-15-28-35(22(2)21-44-28)16-10-6-8-12-31(37)38)20-30-36(17-11-7-9-13-32(39)40)23-18-24(42-3)25(43-4)19-27(23)46-30/h14-15,18-21H,5-13,16-17H2,1-4H3,(H-,37,38,39,40)/p+1
• InChIKey: UIEIFSJFVIZUMR-UHFFFAOYSA-O
• XLogP: 5.10
• TPSA: 122.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.91
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 6-[2-[2-[2-[[3-(5-carboxypentyl)-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-4-methyl-1,3-thiazol-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[2-[2-[[3-(5-carboxypentyl)-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-4-methyl-1,3-thiazol-3-yl]hexanoic acid (CID 72606900) is 6-[2-[2-[2-[[3-(5-carboxypentyl)-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-4-methyl-1,3-thiazol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[2-[2-[[3-(5-carboxypentyl)-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-4-methyl-1,3-thiazol-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[2-[2-[[3-(5-carboxypentyl)-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-4-methyl-1,3-thiazol-3-yl]hexanoic acid is CCn1c(=Cc2sc3cc(OC)c(OC)cc3[n+]2CCCCCC(=O)O)sc(=CC=C2SC=C(C)N2CCCCCC(=O)O)c1=O.

What is the InChIKey of 6-[2-[2-[2-[[3-(5-carboxypentyl)-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-4-methyl-1,3-thiazol-3-yl]hexanoic acid?

The InChIKey is UIEIFSJFVIZUMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H41N3O7S3/c1-5-34-29(45-26(33(34)41)14-15-28-35(22(2)21-44-28)16-10-6-8-12-31(37)38)20-30-36(17-11-7-9-13-32(39)40)23-18-24(42-3)25(43-4)19-27(23)46-30/h14-15,18-21H,5-13,16-17H2,1-4H3,(H-,37,38,39,40)/p+1.

What are the key properties of 6-[2-[2-[2-[[3-(5-carboxypentyl)-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-4-methyl-1,3-thiazol-3-yl]hexanoic acid?

6-[2-[2-[2-[[3-(5-carboxypentyl)-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-4-methyl-1,3-thiazol-3-yl]hexanoic acid has a molecular weight of 688.91 g/mol, XLogP of 5.10, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[2-[[3-(5-carboxypentyl)-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-4-methyl-1,3-thiazol-3-yl]hexanoic acid is sourced from PubChem (CID 72606900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).