3-[2-(4-iodo-3-phenylmethoxyphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C18H14INO4S — CID 154678189

IUPAC3-[2-(4-iodo-3-phenylmethoxyphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)CSC1=O)c1ccc(I)c(OCc2ccccc2)c1
InChIInChI=1S/C18H14INO4S/c19-14-7-6-13(15(21)9-20-17(22)11-25-18(20)23)8-16(14)24-10-12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKeyBPCPFCHWWOEPEC-UHFFFAOYSA-N
MW467.28 g/mol
LogP3.75
Rot. Bonds6

About 3-[2-(4-iodo-3-phenylmethoxyphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

3-[2-(4-iodo-3-phenylmethoxyphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 154678189) has the molecular formula C18H14INO4S and a molecular weight of 467.28 g/mol. Its IUPAC name is 3-[2-(4-iodo-3-phenylmethoxyphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-iodo-3-phenylmethoxyphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID154678189
Molecular FormulaC18H14INO4S
Molecular Weight467.28 g/mol
Exact Mass466.97
IUPAC Name3-[2-(4-iodo-3-phenylmethoxyphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)CSC1=O)c1ccc(I)c(OCc2ccccc2)c1
InChIInChI=1S/C18H14INO4S/c19-14-7-6-13(15(21)9-20-17(22)11-25-18(20)23)8-16(14)24-10-12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKeyBPCPFCHWWOEPEC-UHFFFAOYSA-N
XLogP3.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.28
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid
CID 114103651
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126230301
(4-iodo-3-phenylmethoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647307
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126275476
3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid
CID 114103542
1-iodo-4-methyl-2-phenylmethoxybenzene
CID 134208884
2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone
CID 87457053
N-[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]phenyl]-3-methylbenzamide
CID 7358047
2-amino-1-(4-methyl-3-phenylmethoxyphenyl)ethanone
CID 117391400
(3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 172647558
5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2911130
4-(bromomethyl)-1-iodo-2-phenylmethoxybenzene
CID 73333847

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-iodo-3-phenylmethoxyphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(4-iodo-3-phenylmethoxyphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 154678189) is 3-[2-(4-iodo-3-phenylmethoxyphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-iodo-3-phenylmethoxyphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(4-iodo-3-phenylmethoxyphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)CSC1=O)c1ccc(I)c(OCc2ccccc2)c1.
What is the InChIKey of 3-[2-(4-iodo-3-phenylmethoxyphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BPCPFCHWWOEPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14INO4S/c19-14-7-6-13(15(21)9-20-17(22)11-25-18(20)23)8-16(14)24-10-12-4-2-1-3-5-12/h1-8H,9-11H2.
What are the key properties of 3-[2-(4-iodo-3-phenylmethoxyphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
3-[2-(4-iodo-3-phenylmethoxyphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 467.28 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-iodo-3-phenylmethoxyphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154678189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).