[(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;ethene

C24H24Cl2IN3O6S2 — CID 158952747

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;ethene
SMILESC=C.CCC(/C=C1/N(CC)c2cc(Cl)c(Cl)cc2N1CS(=O)(=O)[O-])=C\c1oc2sc(I)cc2[n+]1CC(=O)O
InChIInChI=1S/C22H20Cl2IN3O6S2.C2H4/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;1-2/h5-9H,3-4,10-11H2,1-2H3,(H-,29,30,31,32,33);1-2H2
InChIKeyQTEWXGRVBBSLPQ-UHFFFAOYSA-N
MW712.41 g/mol
LogP6.06
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;ethene

[(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;ethene (PubChem CID 158952747) has the molecular formula C24H24Cl2IN3O6S2 and a molecular weight of 712.41 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;ethene.

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;ethene
PubChem CID158952747
Molecular FormulaC24H24Cl2IN3O6S2
Molecular Weight712.41 g/mol
Exact Mass710.95
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;ethene
SMILESC=C.CCC(/C=C1/N(CC)c2cc(Cl)c(Cl)cc2N1CS(=O)(=O)[O-])=C\c1oc2sc(I)cc2[n+]1CC(=O)O
InChIInChI=1S/C22H20Cl2IN3O6S2.C2H4/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;1-2/h5-9H,3-4,10-11H2,1-2H3,(H-,29,30,31,32,33);1-2H2
InChIKeyQTEWXGRVBBSLPQ-UHFFFAOYSA-N
XLogP6.06
TPSA118.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.41
LogP ≤ 56.06
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(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;ethene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;ethene?
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;ethene (CID 158952747) 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;ethene.
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;ethene?
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;ethene is C=C.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;ethene?
The InChIKey is QTEWXGRVBBSLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2IN3O6S2.C2H4/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;1-2/h5-9H,3-4,10-11H2,1-2H3,(H-,29,30,31,32,33);1-2H2.
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;ethene?
[(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;ethene has a molecular weight of 712.41 g/mol, XLogP of 6.06, 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;ethene is sourced from PubChem (CID 158952747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).