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

C22H20Cl2IN3O6S2 — CID 59893209

IUPAC[(2Z)-2-[(2E)-2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]methanesulfonate
SMILESCCC(/C=C1/N(CC)c2cc(Cl)c(Cl)cc2N1CS(=O)(=O)[O-])=C\c1oc2sc(I)cc2[n+]1CC(=O)O
InChIInChI=1S/C22H20Cl2IN3O6S2/c1-3-12(6-20-27(10-21(29)30)17-9-18(25)35-22(17)34-20)5-19-26(4-2)15-7-13(23)14(24)8-16(15)28(19)11-36(31,32)33/h5-9H,3-4,10-11H2,1-2H3,(H-,29,30,31,32,33)
InChIKeyHLECZEMIXRSCBK-UHFFFAOYSA-N
MW684.36 g/mol
LogP5.26
Rot. Bonds8

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

[(2Z)-2-[(2E)-2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]methanesulfonate (PubChem CID 59893209) has the molecular formula C22H20Cl2IN3O6S2 and a molecular weight of 684.36 g/mol. Its IUPAC name is [(2Z)-2-[(2E)-2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]methanesulfonate.

Molecular Properties

Compound Name[(2Z)-2-[(2E)-2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]methanesulfonate
PubChem CID59893209
Molecular FormulaC22H20Cl2IN3O6S2
Molecular Weight684.36 g/mol
Exact Mass682.92
IUPAC Name[(2Z)-2-[(2E)-2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]methanesulfonate
SMILESCCC(/C=C1/N(CC)c2cc(Cl)c(Cl)cc2N1CS(=O)(=O)[O-])=C\c1oc2sc(I)cc2[n+]1CC(=O)O
InChIInChI=1S/C22H20Cl2IN3O6S2/c1-3-12(6-20-27(10-21(29)30)17-9-18(25)35-22(17)34-20)5-19-26(4-2)15-7-13(23)14(24)8-16(15)28(19)11-36(31,32)33/h5-9H,3-4,10-11H2,1-2H3,(H-,29,30,31,32,33)
InChIKeyHLECZEMIXRSCBK-UHFFFAOYSA-N
XLogP5.26
TPSA118.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.36
LogP ≤ 55.26
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 [(2Z)-2-[(2E)-2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]methanesulfonate?
The IUPAC name of [(2Z)-2-[(2E)-2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]methanesulfonate (CID 59893209) is [(2Z)-2-[(2E)-2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]methanesulfonate.
What is the SMILES notation for [(2Z)-2-[(2E)-2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]methanesulfonate?
The canonical SMILES for [(2Z)-2-[(2E)-2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]methanesulfonate is CCC(/C=C1/N(CC)c2cc(Cl)c(Cl)cc2N1CS(=O)(=O)[O-])=C\c1oc2sc(I)cc2[n+]1CC(=O)O.
What is the InChIKey of [(2Z)-2-[(2E)-2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]methanesulfonate?
The InChIKey is HLECZEMIXRSCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2IN3O6S2/c1-3-12(6-20-27(10-21(29)30)17-9-18(25)35-22(17)34-20)5-19-26(4-2)15-7-13(23)14(24)8-16(15)28(19)11-36(31,32)33/h5-9H,3-4,10-11H2,1-2H3,(H-,29,30,31,32,33).
What are the key properties of [(2Z)-2-[(2E)-2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]methanesulfonate?
[(2Z)-2-[(2E)-2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]methanesulfonate has a molecular weight of 684.36 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2E)-2-[[1-(carboxymethyl)-5-iodothieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]butylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]methanesulfonate is sourced from PubChem (CID 59893209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).