(2'Z)-2'-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-1-ium-2-yl)methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzoxazol-1-ium]-2-sulfonate

C21H16FN2O4S3+ — CID 58996200

IUPAC(2'Z)-2'-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-1-ium-2-yl)methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzoxazol-1-ium]-2-sulfonate
SMILESC[n+]1c(/C(F)=C2/Oc3ccc4ccccc4c3[N+]23CCC3S(=O)(=O)[O-])sc2sccc21
InChIInChI=1S/C21H16FN2O4S3/c1-23-14-9-11-29-21(14)30-19(23)17(22)20-24(10-8-16(24)31(25,26)27)18-13-5-3-2-4-12(13)6-7-15(18)28-20/h2-7,9,11,16H,8,10H2,1H3/q+1/b20-17-
InChIKeyZRMWDPVOKJNREO-JZJYNLBNSA-N
MW475.57 g/mol
LogP4.21
Rot. Bonds2

About (2'Z)-2'-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-1-ium-2-yl)methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzoxazol-1-ium]-2-sulfonate

(2'Z)-2'-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-1-ium-2-yl)methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzoxazol-1-ium]-2-sulfonate (PubChem CID 58996200) has the molecular formula C21H16FN2O4S3+ and a molecular weight of 475.57 g/mol. Its IUPAC name is (2'Z)-2'-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-1-ium-2-yl)methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzoxazol-1-ium]-2-sulfonate.

Molecular Properties

Compound Name(2'Z)-2'-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-1-ium-2-yl)methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzoxazol-1-ium]-2-sulfonate
PubChem CID58996200
Molecular FormulaC21H16FN2O4S3+
Molecular Weight475.57 g/mol
Exact Mass475.03
IUPAC Name(2'Z)-2'-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-1-ium-2-yl)methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzoxazol-1-ium]-2-sulfonate
SMILESC[n+]1c(/C(F)=C2/Oc3ccc4ccccc4c3[N+]23CCC3S(=O)(=O)[O-])sc2sccc21
InChIInChI=1S/C21H16FN2O4S3/c1-23-14-9-11-29-21(14)30-19(23)17(22)20-24(10-8-16(24)31(25,26)27)18-13-5-3-2-4-12(13)6-7-15(18)28-20/h2-7,9,11,16H,8,10H2,1H3/q+1/b20-17-
InChIKeyZRMWDPVOKJNREO-JZJYNLBNSA-N
XLogP4.21
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'Z)-2'-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-1-ium-2-yl)methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzoxazol-1-ium]-2-sulfonate?
The IUPAC name of (2'Z)-2'-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-1-ium-2-yl)methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzoxazol-1-ium]-2-sulfonate (CID 58996200) is (2'Z)-2'-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-1-ium-2-yl)methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzoxazol-1-ium]-2-sulfonate.
What is the SMILES notation for (2'Z)-2'-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-1-ium-2-yl)methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzoxazol-1-ium]-2-sulfonate?
The canonical SMILES for (2'Z)-2'-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-1-ium-2-yl)methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzoxazol-1-ium]-2-sulfonate is C[n+]1c(/C(F)=C2/Oc3ccc4ccccc4c3[N+]23CCC3S(=O)(=O)[O-])sc2sccc21.
What is the InChIKey of (2'Z)-2'-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-1-ium-2-yl)methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzoxazol-1-ium]-2-sulfonate?
The InChIKey is ZRMWDPVOKJNREO-JZJYNLBNSA-N. The full InChI is InChI=1S/C21H16FN2O4S3/c1-23-14-9-11-29-21(14)30-19(23)17(22)20-24(10-8-16(24)31(25,26)27)18-13-5-3-2-4-12(13)6-7-15(18)28-20/h2-7,9,11,16H,8,10H2,1H3/q+1/b20-17-.
What are the key properties of (2'Z)-2'-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-1-ium-2-yl)methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzoxazol-1-ium]-2-sulfonate?
(2'Z)-2'-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-1-ium-2-yl)methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzoxazol-1-ium]-2-sulfonate has a molecular weight of 475.57 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'Z)-2'-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-1-ium-2-yl)methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzoxazol-1-ium]-2-sulfonate is sourced from PubChem (CID 58996200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).