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

C25H21ClN2O4S2 — CID 20595060

IUPAC3-[(2Z)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESC[n+]1c(/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21
InChIInChI=1S/C25H21ClN2O4S2/c1-27-21-15-19(26)9-11-23(21)33-25(27)16-24-28(12-5-13-34(29,30)31)20-14-18(8-10-22(20)32-24)17-6-3-2-4-7-17/h2-4,6-11,14-16H,5,12-13H2,1H3
InChIKeySYXSQRJPWBGWBL-UHFFFAOYSA-N
MW513.04 g/mol
LogP5.18
Rot. Bonds6

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

3-[(2Z)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 20595060) has the molecular formula C25H21ClN2O4S2 and a molecular weight of 513.04 g/mol. Its IUPAC name is 3-[(2Z)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2Z)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID20595060
Molecular FormulaC25H21ClN2O4S2
Molecular Weight513.04 g/mol
Exact Mass512.06
IUPAC Name3-[(2Z)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESC[n+]1c(/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21
InChIInChI=1S/C25H21ClN2O4S2/c1-27-21-15-19(26)9-11-23(21)33-25(27)16-24-28(12-5-13-34(29,30)31)20-14-18(8-10-22(20)32-24)17-6-3-2-4-7-17/h2-4,6-11,14-16H,5,12-13H2,1H3
InChIKeySYXSQRJPWBGWBL-UHFFFAOYSA-N
XLogP5.18
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 55.18
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-[(5-chloro-3-methyl-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-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 20595060) is 3-[(2Z)-2-[(5-chloro-3-methyl-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-[(5-chloro-3-methyl-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-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is C[n+]1c(/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21.
What is the InChIKey of 3-[(2Z)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is SYXSQRJPWBGWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S2/c1-27-21-15-19(26)9-11-23(21)33-25(27)16-24-28(12-5-13-34(29,30)31)20-14-18(8-10-22(20)32-24)17-6-3-2-4-7-17/h2-4,6-11,14-16H,5,12-13H2,1H3.
What are the key properties of 3-[(2Z)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
3-[(2Z)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 513.04 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 20595060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).