3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

C27H25ClN2O7S3 — CID 22090764

IUPAC3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCN1/C(=C\c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C27H25ClN2O7S3/c28-21-9-11-25-23(17-21)30(13-5-15-40(34,35)36)27(38-25)18-26-29(12-4-14-39(31,32)33)22-16-20(8-10-24(22)37-26)19-6-2-1-3-7-19/h1-3,6-11,16-18H,4-5,12-15H2,(H-,31,32,33,34,35,36)
InChIKeyQXQVGAGCWIMKAJ-UHFFFAOYSA-N
MW621.16 g/mol
LogP4.92
Rot. Bonds10

About 3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 22090764) has the molecular formula C27H25ClN2O7S3 and a molecular weight of 621.16 g/mol. Its IUPAC name is 3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID22090764
Molecular FormulaC27H25ClN2O7S3
Molecular Weight621.16 g/mol
Exact Mass620.05
IUPAC Name3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCN1/C(=C\c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C27H25ClN2O7S3/c28-21-9-11-25-23(17-21)30(13-5-15-40(34,35)36)27(38-25)18-26-29(12-4-14-39(31,32)33)22-16-20(8-10-24(22)37-26)19-6-2-1-3-7-19/h1-3,6-11,16-18H,4-5,12-15H2,(H-,31,32,33,34,35,36)
InChIKeyQXQVGAGCWIMKAJ-UHFFFAOYSA-N
XLogP4.92
TPSA127.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.16
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 22090764) is 3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCCN1/C(=C\c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is QXQVGAGCWIMKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O7S3/c28-21-9-11-25-23(17-21)30(13-5-15-40(34,35)36)27(38-25)18-26-29(12-4-14-39(31,32)33)22-16-20(8-10-24(22)37-26)19-6-2-1-3-7-19/h1-3,6-11,16-18H,4-5,12-15H2,(H-,31,32,33,34,35,36).
What are the key properties of 3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 621.16 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 22090764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).