2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate

C24H20N2O4S2 — CID 59974343

IUPAC2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate
SMILESCN1/C(=C/c2sc3ccccc3[n+]2CCS(=O)(=O)[O-])Oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C24H20N2O4S2/c1-25-20-15-18(17-7-3-2-4-8-17)11-12-21(20)30-23(25)16-24-26(13-14-32(27,28)29)19-9-5-6-10-22(19)31-24/h2-12,15-16H,13-14H2,1H3
InChIKeyOHTSHFPJMRMVLV-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.23
Rot. Bonds5

About 2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate

2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate (PubChem CID 59974343) has the molecular formula C24H20N2O4S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate
PubChem CID59974343
Molecular FormulaC24H20N2O4S2
Molecular Weight464.57 g/mol
Exact Mass464.09
IUPAC Name2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate
SMILESCN1/C(=C/c2sc3ccccc3[n+]2CCS(=O)(=O)[O-])Oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C24H20N2O4S2/c1-25-20-15-18(17-7-3-2-4-8-17)11-12-21(20)30-23(25)16-24-26(13-14-32(27,28)29)19-9-5-6-10-22(19)31-24/h2-12,15-16H,13-14H2,1H3
InChIKeyOHTSHFPJMRMVLV-UHFFFAOYSA-N
XLogP4.23
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.23
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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Related Compounds

2-[5-chloro-2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid
CID 59974350
3-[2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 53425636
3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 58713864
3-[5-chloro-2-[[5-phenyl-3-(3-sulfinatooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 58587405
4-[(2Z)-2-[[5-chloro-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 59071185
3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole
CID 71213870
3-[2-[[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 58696750
3-[(2Z)-2-[(3-butyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 20648368
2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 123629080
3-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 59885153
3-[5-chloro-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 59097493
3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 3144366

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate?
The IUPAC name of 2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate (CID 59974343) is 2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate.
What is the SMILES notation for 2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate?
The canonical SMILES for 2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate is CN1/C(=C/c2sc3ccccc3[n+]2CCS(=O)(=O)[O-])Oc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate?
The InChIKey is OHTSHFPJMRMVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S2/c1-25-20-15-18(17-7-3-2-4-8-17)11-12-21(20)30-23(25)16-24-26(13-14-32(27,28)29)19-9-5-6-10-22(19)31-24/h2-12,15-16H,13-14H2,1H3.
What are the key properties of 2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate?
2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate has a molecular weight of 464.57 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate is sourced from PubChem (CID 59974343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).