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

C28H27ClN2O4S2 — CID 20644056

IUPAC3-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCCC[n+]1c(/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21
InChIInChI=1S/C28H27ClN2O4S2/c1-2-3-14-31-24-18-22(29)11-13-26(24)36-28(31)19-27-30(15-7-16-37(32,33)34)23-17-21(10-12-25(23)35-27)20-8-5-4-6-9-20/h4-6,8-13,17-19H,2-3,7,14-16H2,1H3
InChIKeyVCIIZLORJVOEOO-UHFFFAOYSA-N
MW555.12 g/mol
LogP6.44
Rot. Bonds9

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

3-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 20644056) has the molecular formula C28H27ClN2O4S2 and a molecular weight of 555.12 g/mol. Its IUPAC name is 3-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID20644056
Molecular FormulaC28H27ClN2O4S2
Molecular Weight555.12 g/mol
Exact Mass554.11
IUPAC Name3-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCCC[n+]1c(/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21
InChIInChI=1S/C28H27ClN2O4S2/c1-2-3-14-31-24-18-22(29)11-13-26(24)36-28(31)19-27-30(15-7-16-37(32,33)34)23-17-21(10-12-25(23)35-27)20-8-5-4-6-9-20/h4-6,8-13,17-19H,2-3,7,14-16H2,1H3
InChIKeyVCIIZLORJVOEOO-UHFFFAOYSA-N
XLogP6.44
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.12
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 20644056) is 3-[(2Z)-2-[(3-butyl-5-chloro-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-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCCC[n+]1c(/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21.
What is the InChIKey of 3-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is VCIIZLORJVOEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O4S2/c1-2-3-14-31-24-18-22(29)11-13-26(24)36-28(31)19-27-30(15-7-16-37(32,33)34)23-17-21(10-12-25(23)35-27)20-8-5-4-6-9-20/h4-6,8-13,17-19H,2-3,7,14-16H2,1H3.
What are the key properties of 3-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
3-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 555.12 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 20644056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).