2-[(2Z)-2-[[1-(carboxymethyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid

C21H14FN2O5S2+ — CID 20600331

IUPAC2-[(2Z)-2-[[1-(carboxymethyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid
SMILESO=C(O)CN1/C(=C/c2sc3ccc4occc4c3[n+]2CC(=O)O)Sc2ccc(F)cc21
InChIInChI=1S/C21H13FN2O5S2/c22-11-1-3-15-13(7-11)23(9-19(25)26)17(30-15)8-18-24(10-20(27)28)21-12-5-6-29-14(12)2-4-16(21)31-18/h1-8H,9-10H2,(H-,25,26,27,28)/p+1
InChIKeyBWBAEAUREMTOCX-UHFFFAOYSA-O
MW457.48 g/mol
LogP4.15
Rot. Bonds5

About 2-[(2Z)-2-[[1-(carboxymethyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid

2-[(2Z)-2-[[1-(carboxymethyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 20600331) has the molecular formula C21H14FN2O5S2+ and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[(2Z)-2-[[1-(carboxymethyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[[1-(carboxymethyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid
PubChem CID20600331
Molecular FormulaC21H14FN2O5S2+
Molecular Weight457.48 g/mol
Exact Mass457.03
IUPAC Name2-[(2Z)-2-[[1-(carboxymethyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid
SMILESO=C(O)CN1/C(=C/c2sc3ccc4occc4c3[n+]2CC(=O)O)Sc2ccc(F)cc21
InChIInChI=1S/C21H13FN2O5S2/c22-11-1-3-15-13(7-11)23(9-19(25)26)17(30-15)8-18-24(10-20(27)28)21-12-5-6-29-14(12)2-4-16(21)31-18/h1-8H,9-10H2,(H-,25,26,27,28)/p+1
InChIKeyBWBAEAUREMTOCX-UHFFFAOYSA-O
XLogP4.15
TPSA94.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[1-(carboxymethyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[[1-(carboxymethyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid (CID 20600331) is 2-[(2Z)-2-[[1-(carboxymethyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[[1-(carboxymethyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[[1-(carboxymethyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid is O=C(O)CN1/C(=C/c2sc3ccc4occc4c3[n+]2CC(=O)O)Sc2ccc(F)cc21.
What is the InChIKey of 2-[(2Z)-2-[[1-(carboxymethyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid?
The InChIKey is BWBAEAUREMTOCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H13FN2O5S2/c22-11-1-3-15-13(7-11)23(9-19(25)26)17(30-15)8-18-24(10-20(27)28)21-12-5-6-29-14(12)2-4-16(21)31-18/h1-8H,9-10H2,(H-,25,26,27,28)/p+1.
What are the key properties of 2-[(2Z)-2-[[1-(carboxymethyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid?
2-[(2Z)-2-[[1-(carboxymethyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 457.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[1-(carboxymethyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 20600331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).