ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate

C19H18INO4S — CID 2973514

IUPACethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(-c2nc3ccccc3s2)cc1OCC
InChIInChI=1S/C19H18INO4S/c1-3-23-15-10-12(19-21-14-7-5-6-8-16(14)26-19)9-13(20)18(15)25-11-17(22)24-4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyBZLNXALNPOYDKA-UHFFFAOYSA-N
MW483.33 g/mol
LogP4.91
Rot. Bonds7

About ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate

ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 2973514) has the molecular formula C19H18INO4S and a molecular weight of 483.33 g/mol. Its IUPAC name is ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate
PubChem CID2973514
Molecular FormulaC19H18INO4S
Molecular Weight483.33 g/mol
Exact Mass483.00
IUPAC Nameethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(-c2nc3ccccc3s2)cc1OCC
InChIInChI=1S/C19H18INO4S/c1-3-23-15-10-12(19-21-14-7-5-6-8-16(14)26-19)9-13(20)18(15)25-11-17(22)24-4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyBZLNXALNPOYDKA-UHFFFAOYSA-N
XLogP4.91
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
CID 126198202
2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
CID 126197669
ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578386
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide
CID 3934866
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate
CID 23659929
[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate
CID 126257735
N-(1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 4233786
ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 3373626
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
ethyl 2-[4-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]-5-chloro-2-nitrophenoxy]acetate
CID 71606409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate?
The IUPAC name of ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate (CID 2973514) is ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate is CCOC(=O)COc1c(I)cc(-c2nc3ccccc3s2)cc1OCC.
What is the InChIKey of ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate?
The InChIKey is BZLNXALNPOYDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18INO4S/c1-3-23-15-10-12(19-21-14-7-5-6-8-16(14)26-19)9-13(20)18(15)25-11-17(22)24-4-2/h5-10H,3-4,11H2,1-2H3.
What are the key properties of ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate?
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate has a molecular weight of 483.33 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 2973514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).