2-[2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichlorospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate

C22H18Cl3N2O7S2+ — CID 59063430

IUPAC2-[2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichlorospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate
SMILESCCC(=Cc1oc2sc(Cl)cc2[n+]1CC(=O)O)C=C1Oc2cc(Cl)c(Cl)cc2[N+]12CCC2S(=O)(=O)[O-]
InChIInChI=1S/C22H17Cl3N2O7S2/c1-2-11(5-18-26(10-21(28)29)14-9-17(25)35-22(14)34-18)6-19-27(4-3-20(27)36(30,31)32)15-7-12(23)13(24)8-16(15)33-19/h5-9,20H,2-4,10H2,1H3/p+1
InChIKeyFTQVAKDVBOHDDL-UHFFFAOYSA-O
MW592.89 g/mol
LogP5.14
Rot. Bonds6

About 2-[2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichlorospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate

2-[2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichlorospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate (PubChem CID 59063430) has the molecular formula C22H18Cl3N2O7S2+ and a molecular weight of 592.89 g/mol. Its IUPAC name is 2-[2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichlorospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate.

Molecular Properties

Compound Name2-[2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichlorospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate
PubChem CID59063430
Molecular FormulaC22H18Cl3N2O7S2+
Molecular Weight592.89 g/mol
Exact Mass590.96
IUPAC Name2-[2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichlorospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate
SMILESCCC(=Cc1oc2sc(Cl)cc2[n+]1CC(=O)O)C=C1Oc2cc(Cl)c(Cl)cc2[N+]12CCC2S(=O)(=O)[O-]
InChIInChI=1S/C22H17Cl3N2O7S2/c1-2-11(5-18-26(10-21(28)29)14-9-17(25)35-22(14)34-18)6-19-27(4-3-20(27)36(30,31)32)15-7-12(23)13(24)8-16(15)33-19/h5-9,20H,2-4,10H2,1H3/p+1
InChIKeyFTQVAKDVBOHDDL-UHFFFAOYSA-O
XLogP5.14
TPSA120.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.89
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichlorospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate?
The IUPAC name of 2-[2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichlorospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate (CID 59063430) is 2-[2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichlorospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate.
What is the SMILES notation for 2-[2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichlorospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate?
The canonical SMILES for 2-[2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichlorospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate is CCC(=Cc1oc2sc(Cl)cc2[n+]1CC(=O)O)C=C1Oc2cc(Cl)c(Cl)cc2[N+]12CCC2S(=O)(=O)[O-].
What is the InChIKey of 2-[2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichlorospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate?
The InChIKey is FTQVAKDVBOHDDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17Cl3N2O7S2/c1-2-11(5-18-26(10-21(28)29)14-9-17(25)35-22(14)34-18)6-19-27(4-3-20(27)36(30,31)32)15-7-12(23)13(24)8-16(15)33-19/h5-9,20H,2-4,10H2,1H3/p+1.
What are the key properties of 2-[2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichlorospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate?
2-[2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichlorospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate has a molecular weight of 592.89 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(carboxymethyl)-5-chlorothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichlorospiro[1,3-benzoxazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonate is sourced from PubChem (CID 59063430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).