4-[2-[[1-(carboxymethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzoxazol-3-yl]butane-1-sulfonate

C19H16Cl2N2O7S2 — CID 58635117

About 4-[2-[[1-(carboxymethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzoxazol-3-yl]butane-1-sulfonate

4-[2-[[1-(carboxymethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzoxazol-3-yl]butane-1-sulfonate (PubChem CID 58635117) has the molecular formula C19H16Cl2N2O7S2 and a molecular weight of 519.38 g/mol. Its IUPAC name is 4-[2-[[1-(carboxymethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzoxazol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[[1-(carboxymethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzoxazol-3-yl]butane-1-sulfonate
• PubChem CID: 58635117
• Molecular Formula: C19H16Cl2N2O7S2
• Molecular Weight: 519.38 g/mol
• Exact Mass: 517.98
• IUPAC Name: 4-[2-[[1-(carboxymethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzoxazol-3-yl]butane-1-sulfonate
• SMILES: O=C(O)C[n+]1c(C=C2Oc3ccc(Cl)cc3N2CCCCS(=O)(=O)[O-])sc2oc(Cl)cc21
• InChI: InChI=1S/C19H16Cl2N2O7S2/c20-11-3-4-14-12(7-11)22(5-1-2-6-32(26,27)28)16(29-14)9-17-23(10-18(24)25)13-8-15(21)30-19(13)31-17/h3-4,7-9H,1-2,5-6,10H2,(H-,24,25,26,27,28)
• InChIKey: MRTPTXWXCOBZSY-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 123.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.38
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[[1-(carboxymethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzoxazol-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[[1-(carboxymethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzoxazol-3-yl]butane-1-sulfonate (CID 58635117) is 4-[2-[[1-(carboxymethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzoxazol-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[[1-(carboxymethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzoxazol-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[[1-(carboxymethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzoxazol-3-yl]butane-1-sulfonate is O=C(O)C[n+]1c(C=C2Oc3ccc(Cl)cc3N2CCCCS(=O)(=O)[O-])sc2oc(Cl)cc21.

What is the InChIKey of 4-[2-[[1-(carboxymethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzoxazol-3-yl]butane-1-sulfonate?

The InChIKey is MRTPTXWXCOBZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O7S2/c20-11-3-4-14-12(7-11)22(5-1-2-6-32(26,27)28)16(29-14)9-17-23(10-18(24)25)13-8-15(21)30-19(13)31-17/h3-4,7-9H,1-2,5-6,10H2,(H-,24,25,26,27,28).

What are the key properties of 4-[2-[[1-(carboxymethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzoxazol-3-yl]butane-1-sulfonate?

4-[2-[[1-(carboxymethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzoxazol-3-yl]butane-1-sulfonate has a molecular weight of 519.38 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-(carboxymethyl)-5-chlorofuro[3,2-d][1,3]thiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzoxazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 58635117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).