4-[2-[2-[[1-[2-(4-carboxylatophenyl)sulfanylethyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]ethylsulfanyl]benzoate

C37H26ClN2O4S4- — CID 59045403

About 4-[2-[2-[[1-[2-(4-carboxylatophenyl)sulfanylethyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]ethylsulfanyl]benzoate

4-[2-[2-[[1-[2-(4-carboxylatophenyl)sulfanylethyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]ethylsulfanyl]benzoate (PubChem CID 59045403) has the molecular formula C37H26ClN2O4S4- and a molecular weight of 726.35 g/mol. Its IUPAC name is 4-[2-[2-[[1-[2-(4-carboxylatophenyl)sulfanylethyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]ethylsulfanyl]benzoate.

Molecular Properties

• Compound Name: 4-[2-[2-[[1-[2-(4-carboxylatophenyl)sulfanylethyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]ethylsulfanyl]benzoate
• PubChem CID: 59045403
• Molecular Formula: C37H26ClN2O4S4-
• Molecular Weight: 726.35 g/mol
• Exact Mass: 725.05
• IUPAC Name: 4-[2-[2-[[1-[2-(4-carboxylatophenyl)sulfanylethyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]ethylsulfanyl]benzoate
• SMILES: O=C([O-])c1ccc(SCCN2C(=Cc3sc4ccc5ccccc5c4[n+]3CCSc3ccc(C(=O)[O-])cc3)Sc3ccc(Cl)cc32)cc1
• InChI: InChI=1S/C37H27ClN2O4S4/c38-26-10-16-31-30(21-26)39(17-19-45-27-11-5-24(6-12-27)36(41)42)33(47-31)22-34-40(18-20-46-28-13-7-25(8-14-28)37(43)44)35-29-4-2-1-3-23(29)9-15-32(35)48-34/h1-16,21-22H,17-20H2,(H-,41,42,43,44)/p-1
• InChIKey: OEKHACZWWLOIPL-UHFFFAOYSA-M
• XLogP: 7.22
• TPSA: 87.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.35
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[1-[2-(4-carboxylatophenyl)sulfanylethyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]ethylsulfanyl]benzoate?

The IUPAC name of 4-[2-[2-[[1-[2-(4-carboxylatophenyl)sulfanylethyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]ethylsulfanyl]benzoate (CID 59045403) is 4-[2-[2-[[1-[2-(4-carboxylatophenyl)sulfanylethyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]ethylsulfanyl]benzoate.

What is the SMILES notation for 4-[2-[2-[[1-[2-(4-carboxylatophenyl)sulfanylethyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]ethylsulfanyl]benzoate?

The canonical SMILES for 4-[2-[2-[[1-[2-(4-carboxylatophenyl)sulfanylethyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]ethylsulfanyl]benzoate is O=C([O-])c1ccc(SCCN2C(=Cc3sc4ccc5ccccc5c4[n+]3CCSc3ccc(C(=O)[O-])cc3)Sc3ccc(Cl)cc32)cc1.

What is the InChIKey of 4-[2-[2-[[1-[2-(4-carboxylatophenyl)sulfanylethyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]ethylsulfanyl]benzoate?

The InChIKey is OEKHACZWWLOIPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H27ClN2O4S4/c38-26-10-16-31-30(21-26)39(17-19-45-27-11-5-24(6-12-27)36(41)42)33(47-31)22-34-40(18-20-46-28-13-7-25(8-14-28)37(43)44)35-29-4-2-1-3-23(29)9-15-32(35)48-34/h1-16,21-22H,17-20H2,(H-,41,42,43,44)/p-1.

What are the key properties of 4-[2-[2-[[1-[2-(4-carboxylatophenyl)sulfanylethyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]ethylsulfanyl]benzoate?

4-[2-[2-[[1-[2-(4-carboxylatophenyl)sulfanylethyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]ethylsulfanyl]benzoate has a molecular weight of 726.35 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[1-[2-(4-carboxylatophenyl)sulfanylethyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]ethylsulfanyl]benzoate is sourced from PubChem (CID 59045403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).