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

C36H32N5O5S+ — CID 66898003

IUPAC[9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3cc(C(=O)NCCCOc4ccc5nc(C#N)sc5c4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C36H31N5O5S/c1-40(2)22-7-11-26-30(17-22)46-31-18-23(41(3)4)8-12-27(31)34(26)28-16-21(6-10-25(28)36(43)44)35(42)38-14-5-15-45-24-9-13-29-32(19-24)47-33(20-37)39-29/h6-13,16-19H,5,14-15H2,1-4H3,(H-,38,42,43,44)/p+1
InChIKeyFHLVYDLECJJWHG-UHFFFAOYSA-O
MW646.75 g/mol
LogP5.68
Rot. Bonds9

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

[9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 66898003) has the molecular formula C36H32N5O5S+ and a molecular weight of 646.75 g/mol. Its IUPAC name is [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID66898003
Molecular FormulaC36H32N5O5S+
Molecular Weight646.75 g/mol
Exact Mass646.21
IUPAC Name[9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3cc(C(=O)NCCCOc4ccc5nc(C#N)sc5c4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C36H31N5O5S/c1-40(2)22-7-11-26-30(17-22)46-31-18-23(41(3)4)8-12-27(31)34(26)28-16-21(6-10-25(28)36(43)44)35(42)38-14-5-15-45-24-9-13-29-32(19-24)47-33(20-37)39-29/h6-13,16-19H,5,14-15H2,1-4H3,(H-,38,42,43,44)/p+1
InChIKeyFHLVYDLECJJWHG-UHFFFAOYSA-O
XLogP5.68
TPSA131.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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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-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 66898003) is [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(dimethylamino)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-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-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-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is FHLVYDLECJJWHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H31N5O5S/c1-40(2)22-7-11-26-30(17-22)46-31-18-23(41(3)4)8-12-27(31)34(26)28-16-21(6-10-25(28)36(43)44)35(42)38-14-5-15-45-24-9-13-29-32(19-24)47-33(20-37)39-29/h6-13,16-19H,5,14-15H2,1-4H3,(H-,38,42,43,44)/p+1.
What are the key properties of [9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-5-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 646.75 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 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-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 66898003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).