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

C21H19Cl2IN3O3S+ — CID 89321731

IUPAC2-[2-[2-[(5,6-dichloro-3-ethyl-1H-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=C1Nc2cc(Cl)c(Cl)cc2N1CC
InChIInChI=1S/C21H18Cl2IN3O3S/c1-3-11(5-18-25-14-7-12(22)13(23)8-15(14)26(18)4-2)6-19-27(10-20(28)29)16-9-17(24)31-21(16)30-19/h5-9H,3-4,10H2,1-2H3,(H,28,29)/p+1
InChIKeyNUYNICCRQATLNS-UHFFFAOYSA-O
MW591.28 g/mol
LogP6.36
Rot. Bonds6

About 2-[2-[2-[(5,6-dichloro-3-ethyl-1H-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-3-ethyl-1H-benzimidazol-2-ylidene)methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid (PubChem CID 89321731) has the molecular formula C21H19Cl2IN3O3S+ and a molecular weight of 591.28 g/mol. Its IUPAC name is 2-[2-[2-[(5,6-dichloro-3-ethyl-1H-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-3-ethyl-1H-benzimidazol-2-ylidene)methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid
PubChem CID89321731
Molecular FormulaC21H19Cl2IN3O3S+
Molecular Weight591.28 g/mol
Exact Mass589.96
IUPAC Name2-[2-[2-[(5,6-dichloro-3-ethyl-1H-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=C1Nc2cc(Cl)c(Cl)cc2N1CC
InChIInChI=1S/C21H18Cl2IN3O3S/c1-3-11(5-18-25-14-7-12(22)13(23)8-15(14)26(18)4-2)6-19-27(10-20(28)29)16-9-17(24)31-21(16)30-19/h5-9H,3-4,10H2,1-2H3,(H,28,29)/p+1
InChIKeyNUYNICCRQATLNS-UHFFFAOYSA-O
XLogP6.36
TPSA69.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.28
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(5,6-dichloro-3-ethyl-1H-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-3-ethyl-1H-benzimidazol-2-ylidene)methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid (CID 89321731) is 2-[2-[2-[(5,6-dichloro-3-ethyl-1H-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-3-ethyl-1H-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-3-ethyl-1H-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=C1Nc2cc(Cl)c(Cl)cc2N1CC.
What is the InChIKey of 2-[2-[2-[(5,6-dichloro-3-ethyl-1H-benzimidazol-2-ylidene)methyl]but-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid?
The InChIKey is NUYNICCRQATLNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18Cl2IN3O3S/c1-3-11(5-18-25-14-7-12(22)13(23)8-15(14)26(18)4-2)6-19-27(10-20(28)29)16-9-17(24)31-21(16)30-19/h5-9H,3-4,10H2,1-2H3,(H,28,29)/p+1.
What are the key properties of 2-[2-[2-[(5,6-dichloro-3-ethyl-1H-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-3-ethyl-1H-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 591.28 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(5,6-dichloro-3-ethyl-1H-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 89321731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).