4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate

C34H32N2O4S2 — CID 57351580

IUPAC4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
SMILESCCC(=Cc1sc2ccc3ccccc3c2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)[O-]
InChIInChI=1S/C34H32N2O4S2/c1-4-24(21-33-35(3)34-28-13-9-8-12-26(28)15-17-31(34)41-33)20-32-36(19-18-23(2)42(37,38)39)29-22-27(14-16-30(29)40-32)25-10-6-5-7-11-25/h5-17,20-23H,4,18-19H2,1-3H3
InChIKeyUTWDDUSYMGRCJC-UHFFFAOYSA-N
MW596.77 g/mol
LogP7.40
Rot. Bonds8

About 4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate

4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate (PubChem CID 57351580) has the molecular formula C34H32N2O4S2 and a molecular weight of 596.77 g/mol. Its IUPAC name is 4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate.

Molecular Properties

Compound Name4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
PubChem CID57351580
Molecular FormulaC34H32N2O4S2
Molecular Weight596.77 g/mol
Exact Mass596.18
IUPAC Name4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
SMILESCCC(=Cc1sc2ccc3ccccc3c2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)[O-]
InChIInChI=1S/C34H32N2O4S2/c1-4-24(21-33-35(3)34-28-13-9-8-12-26(28)15-17-31(34)41-33)20-32-36(19-18-23(2)42(37,38)39)29-22-27(14-16-30(29)40-32)25-10-6-5-7-11-25/h5-17,20-23H,4,18-19H2,1-3H3
InChIKeyUTWDDUSYMGRCJC-UHFFFAOYSA-N
XLogP7.40
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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 4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate?
The IUPAC name of 4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate (CID 57351580) is 4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate.
What is the SMILES notation for 4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate?
The canonical SMILES for 4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate is CCC(=Cc1sc2ccc3ccccc3c2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)[O-].
What is the InChIKey of 4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate?
The InChIKey is UTWDDUSYMGRCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O4S2/c1-4-24(21-33-35(3)34-28-13-9-8-12-26(28)15-17-31(34)41-33)20-32-36(19-18-23(2)42(37,38)39)29-22-27(14-16-30(29)40-32)25-10-6-5-7-11-25/h5-17,20-23H,4,18-19H2,1-3H3.
What are the key properties of 4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate?
4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate has a molecular weight of 596.77 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate is sourced from PubChem (CID 57351580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).