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

C24H25Cl2IN3O6S2+ — CID 58996145

IUPAC2-[2-[2-[[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)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)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)/p+1
InChIKeyAZSSNDIESQJVGB-UHFFFAOYSA-O
MW713.42 g/mol
LogP6.04
Rot. Bonds10

About 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)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-(3-sulfopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid (PubChem CID 58996145) has the molecular formula C24H25Cl2IN3O6S2+ and a molecular weight of 713.42 g/mol. Its IUPAC name is 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)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-(3-sulfopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid
PubChem CID58996145
Molecular FormulaC24H25Cl2IN3O6S2+
Molecular Weight713.42 g/mol
Exact Mass711.96
IUPAC Name2-[2-[2-[[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)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)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)/p+1
InChIKeyAZSSNDIESQJVGB-UHFFFAOYSA-O
XLogP6.04
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.42
LogP ≤ 56.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)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-(3-sulfopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid (CID 58996145) is 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)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-(3-sulfopropyl)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-(3-sulfopropyl)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)cc2N1CCCS(=O)(=O)O.
What is the InChIKey of 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid?
The InChIKey is AZSSNDIESQJVGB-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 2-[2-[2-[[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)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-(3-sulfopropyl)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 713.42 g/mol, XLogP of 6.04, 10 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-(3-sulfopropyl)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 58996145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).