3-[2-[3-[6-(2-carboxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]-2-methylprop-2-enoic acid

C29H29N2O4S2+ — CID 91991594

About 3-[2-[3-[6-(2-carboxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]-2-methylprop-2-enoic acid

3-[2-[3-[6-(2-carboxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]-2-methylprop-2-enoic acid (PubChem CID 91991594) has the molecular formula C29H29N2O4S2+ and a molecular weight of 533.70 g/mol. Its IUPAC name is 3-[2-[3-[6-(2-carboxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[6-(2-carboxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]-2-methylprop-2-enoic acid
• PubChem CID: 91991594
• Molecular Formula: C29H29N2O4S2+
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.16
• IUPAC Name: 3-[2-[3-[6-(2-carboxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]-2-methylprop-2-enoic acid
• SMILES: CCN1C(=CC=Cc2sc3cc(C=C(C)C(=O)O)ccc3[n+]2CC)Sc2cc(C=C(C)C(=O)O)ccc21
• InChI: InChI=1S/C29H28N2O4S2/c1-5-30-22-12-10-20(14-18(3)28(32)33)16-24(22)36-26(30)8-7-9-27-31(6-2)23-13-11-21(17-25(23)37-27)15-19(4)29(34)35/h7-17H,5-6H2,1-4H3,(H-,32,33,34,35)/p+1
• InChIKey: GTKBBCAULXGVRW-UHFFFAOYSA-O
• XLogP: 6.67
• TPSA: 81.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[6-(2-carboxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[2-[3-[6-(2-carboxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]-2-methylprop-2-enoic acid (CID 91991594) is 3-[2-[3-[6-(2-carboxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]-2-methylprop-2-enoic acid.

What is the SMILES notation for 3-[2-[3-[6-(2-carboxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]-2-methylprop-2-enoic acid?

The canonical SMILES for 3-[2-[3-[6-(2-carboxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]-2-methylprop-2-enoic acid is CCN1C(=CC=Cc2sc3cc(C=C(C)C(=O)O)ccc3[n+]2CC)Sc2cc(C=C(C)C(=O)O)ccc21.

What is the InChIKey of 3-[2-[3-[6-(2-carboxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]-2-methylprop-2-enoic acid?

The InChIKey is GTKBBCAULXGVRW-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28N2O4S2/c1-5-30-22-12-10-20(14-18(3)28(32)33)16-24(22)36-26(30)8-7-9-27-31(6-2)23-13-11-21(17-25(23)37-27)15-19(4)29(34)35/h7-17H,5-6H2,1-4H3,(H-,32,33,34,35)/p+1.

What are the key properties of 3-[2-[3-[6-(2-carboxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]-2-methylprop-2-enoic acid?

3-[2-[3-[6-(2-carboxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]-2-methylprop-2-enoic acid has a molecular weight of 533.70 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[6-(2-carboxyprop-1-enyl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazol-6-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 91991594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).