2-[2-[(E)-3-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-2-methylprop-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid

C20H17Cl2IN3O3S+ — CID 163884491

IUPAC2-[2-[(E)-3-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-2-methylprop-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid
SMILESC/C(C=C1N(C)c2cc(Cl)c(Cl)cc2N1C)=C\c1oc2sc(I)cc2[n+]1CC(=O)O
InChIInChI=1S/C20H16Cl2IN3O3S/c1-10(4-17-24(2)13-6-11(21)12(22)7-14(13)25(17)3)5-18-26(9-19(27)28)15-8-16(23)30-20(15)29-18/h4-8H,9H2,1-3H3/p+1
InChIKeyPWEAKWDIWGEKTA-UHFFFAOYSA-O
MW577.25 g/mol
LogP5.61
Rot. Bonds4

About 2-[2-[(E)-3-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-2-methylprop-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid

2-[2-[(E)-3-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-2-methylprop-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid (PubChem CID 163884491) has the molecular formula C20H17Cl2IN3O3S+ and a molecular weight of 577.25 g/mol. Its IUPAC name is 2-[2-[(E)-3-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-2-methylprop-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-3-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-2-methylprop-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid
PubChem CID163884491
Molecular FormulaC20H17Cl2IN3O3S+
Molecular Weight577.25 g/mol
Exact Mass575.94
IUPAC Name2-[2-[(E)-3-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-2-methylprop-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid
SMILESC/C(C=C1N(C)c2cc(Cl)c(Cl)cc2N1C)=C\c1oc2sc(I)cc2[n+]1CC(=O)O
InChIInChI=1S/C20H16Cl2IN3O3S/c1-10(4-17-24(2)13-6-11(21)12(22)7-14(13)25(17)3)5-18-26(9-19(27)28)15-8-16(23)30-20(15)29-18/h4-8H,9H2,1-3H3/p+1
InChIKeyPWEAKWDIWGEKTA-UHFFFAOYSA-O
XLogP5.61
TPSA60.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.25
LogP ≤ 55.61
H-Bond Donors ≤ 51
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-[(E)-3-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-2-methylprop-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-3-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-2-methylprop-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid (CID 163884491) is 2-[2-[(E)-3-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-2-methylprop-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-3-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-2-methylprop-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-3-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-2-methylprop-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid is C/C(C=C1N(C)c2cc(Cl)c(Cl)cc2N1C)=C\c1oc2sc(I)cc2[n+]1CC(=O)O.
What is the InChIKey of 2-[2-[(E)-3-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-2-methylprop-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid?
The InChIKey is PWEAKWDIWGEKTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16Cl2IN3O3S/c1-10(4-17-24(2)13-6-11(21)12(22)7-14(13)25(17)3)5-18-26(9-19(27)28)15-8-16(23)30-20(15)29-18/h4-8H,9H2,1-3H3/p+1.
What are the key properties of 2-[2-[(E)-3-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-2-methylprop-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid?
2-[2-[(E)-3-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-2-methylprop-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid has a molecular weight of 577.25 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-3-(5,6-dichloro-1,3-dimethylbenzimidazol-2-ylidene)-2-methylprop-1-enyl]-5-iodothieno[3,2-d][1,3]oxazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 163884491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).