[9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(methylamino)xanthen-3-ylidene]-dimethylazanium

C35H30N5O5S+ — CID 90725376

About [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(methylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(methylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 90725376) has the molecular formula C35H30N5O5S+ and a molecular weight of 632.72 g/mol. Its IUPAC name is [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(methylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(methylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 90725376
• Molecular Formula: C35H30N5O5S+
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.20
• IUPAC Name: [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(methylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: CNc1ccc2c(-c3cc(C(=O)NCCCOc4ccc5nc(C#N)sc5c4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C35H29N5O5S/c1-37-21-6-10-25-29(16-21)45-30-17-22(40(2)3)7-11-26(30)33(25)27-15-20(5-9-24(27)35(42)43)34(41)38-13-4-14-44-23-8-12-28-31(18-23)46-32(19-36)39-28/h5-12,15-18H,4,13-14H2,1-3H3,(H2,38,41,42,43)/p+1
• InChIKey: ROSSMDZRUIHQEI-UHFFFAOYSA-O
• XLogP: 5.66
• TPSA: 140.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(methylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(methylamino)xanthen-3-ylidene]-dimethylazanium (CID 90725376) is [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(methylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(methylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(methylamino)xanthen-3-ylidene]-dimethylazanium is CNc1ccc2c(-c3cc(C(=O)NCCCOc4ccc5nc(C#N)sc5c4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(methylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is ROSSMDZRUIHQEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H29N5O5S/c1-37-21-6-10-25-29(16-21)45-30-17-22(40(2)3)7-11-26(30)33(25)27-15-20(5-9-24(27)35(42)43)34(41)38-13-4-14-44-23-8-12-28-31(18-23)46-32(19-36)39-28/h5-12,15-18H,4,13-14H2,1-3H3,(H2,38,41,42,43)/p+1.

What are the key properties of [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(methylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(methylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 632.72 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(methylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 90725376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).