2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid

C22H21Cl2IN3O6S2+ — CID 72589668

IUPAC2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid
SMILESCCC(=Cc1oc2sc(I)cc2[n+]1CC(=O)O)C=C1N(CC)c2cc(Cl)c(Cl)cc2N1CS(=O)(=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)/p+1
InChIKeyHLECZEMIXRSCBK-UHFFFAOYSA-O
MW685.37 g/mol
LogP5.60
Rot. Bonds8

About 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid

2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid (PubChem CID 72589668) has the molecular formula C22H21Cl2IN3O6S2+ and a molecular weight of 685.37 g/mol. Its IUPAC name is 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid
PubChem CID72589668
Molecular FormulaC22H21Cl2IN3O6S2+
Molecular Weight685.37 g/mol
Exact Mass683.93
IUPAC Name2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid
SMILESCCC(=Cc1oc2sc(I)cc2[n+]1CC(=O)O)C=C1N(CC)c2cc(Cl)c(Cl)cc2N1CS(=O)(=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)/p+1
InChIKeyHLECZEMIXRSCBK-UHFFFAOYSA-O
XLogP5.60
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.37
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid (CID 72589668) is 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid is CCC(=Cc1oc2sc(I)cc2[n+]1CC(=O)O)C=C1N(CC)c2cc(Cl)c(Cl)cc2N1CS(=O)(=O)O.
What is the InChIKey of 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid?
The InChIKey is HLECZEMIXRSCBK-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid?
2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid has a molecular weight of 685.37 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(sulfomethyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 72589668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).