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

C22H18FN2O6S3+ — CID 20600330

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

2-[(2Z)-5-fluoro-2-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 20600330) has the molecular formula C22H18FN2O6S3+ and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-[(2Z)-5-fluoro-2-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z)-5-fluoro-2-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid
• PubChem CID: 20600330
• Molecular Formula: C22H18FN2O6S3+
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.03
• IUPAC Name: 2-[(2Z)-5-fluoro-2-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid
• SMILES: O=C(O)CN1/C(=C/c2sc3ccc4occc4c3[n+]2CCCS(=O)(=O)O)Sc2ccc(F)cc21
• InChI: InChI=1S/C22H17FN2O6S3/c23-13-2-4-17-15(10-13)25(12-21(26)27)20(32-17)11-19-24(7-1-9-34(28,29)30)22-14-6-8-31-16(14)3-5-18(22)33-19/h2-6,8,10-11H,1,7,9,12H2,(H-,26,27,28,29,30)/p+1
• InChIKey: ZHOIHINLSHEVJN-UHFFFAOYSA-O
• XLogP: 4.35
• TPSA: 111.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-5-fluoro-2-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid?

The IUPAC name of 2-[(2Z)-5-fluoro-2-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid (CID 20600330) is 2-[(2Z)-5-fluoro-2-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid.

What is the SMILES notation for 2-[(2Z)-5-fluoro-2-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid?

The canonical SMILES for 2-[(2Z)-5-fluoro-2-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid is O=C(O)CN1/C(=C/c2sc3ccc4occc4c3[n+]2CCCS(=O)(=O)O)Sc2ccc(F)cc21.

What is the InChIKey of 2-[(2Z)-5-fluoro-2-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid?

The InChIKey is ZHOIHINLSHEVJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17FN2O6S3/c23-13-2-4-17-15(10-13)25(12-21(26)27)20(32-17)11-19-24(7-1-9-34(28,29)30)22-14-6-8-31-16(14)3-5-18(22)33-19/h2-6,8,10-11H,1,7,9,12H2,(H-,26,27,28,29,30)/p+1.

What are the key properties of 2-[(2Z)-5-fluoro-2-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid?

2-[(2Z)-5-fluoro-2-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 521.59 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-5-fluoro-2-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 20600330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).