2-[(2E)-2-[[(3E)-3-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-chlorocyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid

C26H22ClN2O4S2+ — CID 59391515

About 2-[(2E)-2-[[(3E)-3-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-chlorocyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid

2-[(2E)-2-[[(3E)-3-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-chlorocyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 59391515) has the molecular formula C26H22ClN2O4S2+ and a molecular weight of 526.06 g/mol. Its IUPAC name is 2-[(2E)-2-[[(3E)-3-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-chlorocyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E)-2-[[(3E)-3-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-chlorocyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid
• PubChem CID: 59391515
• Molecular Formula: C26H22ClN2O4S2+
• Molecular Weight: 526.06 g/mol
• Exact Mass: 525.07
• IUPAC Name: 2-[(2E)-2-[[(3E)-3-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-chlorocyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid
• SMILES: O=C(O)CN1/C(=C\C2=C(Cl)/C(=C/c3sc4ccccc4[n+]3CC(=O)O)CCC2)Sc2ccccc21
• InChI: InChI=1S/C26H21ClN2O4S2/c27-26-16(12-22-28(14-24(30)31)18-8-1-3-10-20(18)34-22)6-5-7-17(26)13-23-29(15-25(32)33)19-9-2-4-11-21(19)35-23/h1-4,8-13H,5-7,14-15H2,(H-,30,31,32,33)/p+1
• InChIKey: JNAJTADWZWBHJL-UHFFFAOYSA-O
• XLogP: 5.87
• TPSA: 81.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.06
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[(3E)-3-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-chlorocyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid?

The IUPAC name of 2-[(2E)-2-[[(3E)-3-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-chlorocyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid (CID 59391515) is 2-[(2E)-2-[[(3E)-3-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-chlorocyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid.

What is the SMILES notation for 2-[(2E)-2-[[(3E)-3-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-chlorocyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid?

The canonical SMILES for 2-[(2E)-2-[[(3E)-3-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-chlorocyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid is O=C(O)CN1/C(=C\C2=C(Cl)/C(=C/c3sc4ccccc4[n+]3CC(=O)O)CCC2)Sc2ccccc21.

What is the InChIKey of 2-[(2E)-2-[[(3E)-3-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-chlorocyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid?

The InChIKey is JNAJTADWZWBHJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H21ClN2O4S2/c27-26-16(12-22-28(14-24(30)31)18-8-1-3-10-20(18)34-22)6-5-7-17(26)13-23-29(15-25(32)33)19-9-2-4-11-21(19)35-23/h1-4,8-13H,5-7,14-15H2,(H-,30,31,32,33)/p+1.

What are the key properties of 2-[(2E)-2-[[(3E)-3-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-chlorocyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid?

2-[(2E)-2-[[(3E)-3-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-chlorocyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 526.06 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[[(3E)-3-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-chlorocyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 59391515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).