2-[5-chloro-2-[(5-phenyl-2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid

C23H17ClN2O6S3+2 — CID 20811247

About 2-[5-chloro-2-[(5-phenyl-2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid

2-[5-chloro-2-[(5-phenyl-2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid (PubChem CID 20811247) has the molecular formula C23H17ClN2O6S3+2 and a molecular weight of 549.05 g/mol. Its IUPAC name is 2-[5-chloro-2-[(5-phenyl-2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[(5-phenyl-2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid
• PubChem CID: 20811247
• Molecular Formula: C23H17ClN2O6S3+2
• Molecular Weight: 549.05 g/mol
• Exact Mass: 547.99
• IUPAC Name: 2-[5-chloro-2-[(5-phenyl-2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid
• SMILES: O=C(O)C[n+]1c(C=C2Sc3ccc(-c4ccccc4)cc3[N+]23CC3S(=O)(=O)O)sc2cc(Cl)oc21
• InChI: InChI=1S/C23H15ClN2O6S3/c24-18-9-17-23(32-18)25(11-22(27)28)19(33-17)10-20-26(12-21(26)35(29,30)31)15-8-14(6-7-16(15)34-20)13-4-2-1-3-5-13/h1-10,21H,11-12H2/p+2
• InChIKey: FDJRVMCPUKVSMT-UHFFFAOYSA-P
• XLogP: 4.83
• TPSA: 108.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[5-chloro-2-[(5-phenyl-2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid?

The IUPAC name of 2-[5-chloro-2-[(5-phenyl-2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid (CID 20811247) is 2-[5-chloro-2-[(5-phenyl-2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid.

What is the SMILES notation for 2-[5-chloro-2-[(5-phenyl-2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid?

The canonical SMILES for 2-[5-chloro-2-[(5-phenyl-2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid is O=C(O)C[n+]1c(C=C2Sc3ccc(-c4ccccc4)cc3[N+]23CC3S(=O)(=O)O)sc2cc(Cl)oc21.

What is the InChIKey of 2-[5-chloro-2-[(5-phenyl-2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid?

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

What are the key properties of 2-[5-chloro-2-[(5-phenyl-2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid?

2-[5-chloro-2-[(5-phenyl-2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid has a molecular weight of 549.05 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[(5-phenyl-2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)methyl]furo[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid is sourced from PubChem (CID 20811247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).