3-[(2Z)-5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C31H29N2O7S3+ — CID 14344110

IUPAC3-[(2Z)-5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1/C(=C/c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C31H28N2O7S3/c34-42(35,36)18-6-16-32-26-20-24(22-8-2-1-3-9-22)12-14-27(26)40-29(32)21-30-33(17-7-19-43(37,38)39)31-25-11-5-4-10-23(25)13-15-28(31)41-30/h1-5,8-15,20-21H,6-7,16-19H2,(H-,34,35,36,37,38,39)/p+1
InChIKeyRLAHNXDHWNJYOV-UHFFFAOYSA-O
MW637.78 g/mol
LogP5.76
Rot. Bonds10

About 3-[(2Z)-5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[(2Z)-5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 14344110) has the molecular formula C31H29N2O7S3+ and a molecular weight of 637.78 g/mol. Its IUPAC name is 3-[(2Z)-5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2Z)-5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
PubChem CID14344110
Molecular FormulaC31H29N2O7S3+
Molecular Weight637.78 g/mol
Exact Mass637.11
IUPAC Name3-[(2Z)-5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1/C(=C/c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C31H28N2O7S3/c34-42(35,36)18-6-16-32-26-20-24(22-8-2-1-3-9-22)12-14-27(26)40-29(32)21-30-33(17-7-19-43(37,38)39)31-25-11-5-4-10-23(25)13-15-28(31)41-30/h1-5,8-15,20-21H,6-7,16-19H2,(H-,34,35,36,37,38,39)/p+1
InChIKeyRLAHNXDHWNJYOV-UHFFFAOYSA-O
XLogP5.76
TPSA125.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2Z)-5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(2Z)-5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 14344110) is 3-[(2Z)-5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2Z)-5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2Z)-5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1/C(=C/c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 3-[(2Z)-5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The InChIKey is RLAHNXDHWNJYOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H28N2O7S3/c34-42(35,36)18-6-16-32-26-20-24(22-8-2-1-3-9-22)12-14-27(26)40-29(32)21-30-33(17-7-19-43(37,38)39)31-25-11-5-4-10-23(25)13-15-28(31)41-30/h1-5,8-15,20-21H,6-7,16-19H2,(H-,34,35,36,37,38,39)/p+1.
What are the key properties of 3-[(2Z)-5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
3-[(2Z)-5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 637.78 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-5-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 14344110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).