2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonate

C23H16ClN2O6S3+ — CID 59063373

About 2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonate

2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonate (PubChem CID 59063373) has the molecular formula C23H16ClN2O6S3+ and a molecular weight of 548.04 g/mol. Its IUPAC name is 2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonate.

Molecular Properties

• Compound Name: 2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonate
• PubChem CID: 59063373
• Molecular Formula: C23H16ClN2O6S3+
• Molecular Weight: 548.04 g/mol
• Exact Mass: 546.99
• IUPAC Name: 2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonate
• SMILES: O=C(O)C[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3[N+]23CC3S(=O)(=O)[O-])sc2sc(Cl)cc21
• InChI: InChI=1S/C23H15ClN2O6S3/c24-18-9-15-23(33-18)34-19(25(15)11-22(27)28)10-20-26(12-21(26)35(29,30)31)16-8-14(6-7-17(16)32-20)13-4-2-1-3-5-13/h1-10,21H,11-12H2/p+1
• InChIKey: PXQOURVGLSPXJY-UHFFFAOYSA-O
• XLogP: 4.24
• TPSA: 107.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonate?

The IUPAC name of 2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonate (CID 59063373) is 2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonate.

What is the SMILES notation for 2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonate?

The canonical SMILES for 2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonate is O=C(O)C[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3[N+]23CC3S(=O)(=O)[O-])sc2sc(Cl)cc21.

What is the InChIKey of 2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonate?

The InChIKey is PXQOURVGLSPXJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H15ClN2O6S3/c24-18-9-15-23(33-18)34-19(25(15)11-22(27)28)10-20-26(12-21(26)35(29,30)31)16-8-14(6-7-17(16)32-20)13-4-2-1-3-5-13/h1-10,21H,11-12H2/p+1.

What are the key properties of 2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonate?

2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonate has a molecular weight of 548.04 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonate is sourced from PubChem (CID 59063373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).