3-[2-[2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propane-1-sulfonate

C24H24Cl2IN3O6S2 — CID 58996144

IUPAC3-[2-[2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propane-1-sulfonate
SMILESCCC(=Cc1oc2sc(I)cc2[n+]1CC(=O)O)C=C1N(CC)c2cc(Cl)c(Cl)cc2N1CCCS(=O)(=O)[O-]
InChIInChI=1S/C24H24Cl2IN3O6S2/c1-3-14(9-22-30(13-23(31)32)19-12-20(27)37-24(19)36-22)8-21-28(4-2)17-10-15(25)16(26)11-18(17)29(21)6-5-7-38(33,34)35/h8-12H,3-7,13H2,1-2H3,(H-,31,32,33,34,35)
InChIKeyAZSSNDIESQJVGB-UHFFFAOYSA-N
MW712.41 g/mol
LogP5.69
Rot. Bonds10

About 3-[2-[2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propane-1-sulfonate

3-[2-[2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propane-1-sulfonate (PubChem CID 58996144) has the molecular formula C24H24Cl2IN3O6S2 and a molecular weight of 712.41 g/mol. Its IUPAC name is 3-[2-[2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propane-1-sulfonate
PubChem CID58996144
Molecular FormulaC24H24Cl2IN3O6S2
Molecular Weight712.41 g/mol
Exact Mass710.95
IUPAC Name3-[2-[2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propane-1-sulfonate
SMILESCCC(=Cc1oc2sc(I)cc2[n+]1CC(=O)O)C=C1N(CC)c2cc(Cl)c(Cl)cc2N1CCCS(=O)(=O)[O-]
InChIInChI=1S/C24H24Cl2IN3O6S2/c1-3-14(9-22-30(13-23(31)32)19-12-20(27)37-24(19)36-22)8-21-28(4-2)17-10-15(25)16(26)11-18(17)29(21)6-5-7-38(33,34)35/h8-12H,3-7,13H2,1-2H3,(H-,31,32,33,34,35)
InChIKeyAZSSNDIESQJVGB-UHFFFAOYSA-N
XLogP5.69
TPSA118.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.41
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propane-1-sulfonate (CID 58996144) is 3-[2-[2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propane-1-sulfonate is CCC(=Cc1oc2sc(I)cc2[n+]1CC(=O)O)C=C1N(CC)c2cc(Cl)c(Cl)cc2N1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-[2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propane-1-sulfonate?
The InChIKey is AZSSNDIESQJVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2IN3O6S2/c1-3-14(9-22-30(13-23(31)32)19-12-20(27)37-24(19)36-22)8-21-28(4-2)17-10-15(25)16(26)11-18(17)29(21)6-5-7-38(33,34)35/h8-12H,3-7,13H2,1-2H3,(H-,31,32,33,34,35).
What are the key properties of 3-[2-[2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propane-1-sulfonate?
3-[2-[2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propane-1-sulfonate has a molecular weight of 712.41 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 58996144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).