(5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione

C15H18INO4S — CID 126146821

IUPAC(5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C[C@H]2SC(=O)N(CC)C2=O)cc(I)c1OC
InChIInChI=1S/C15H18INO4S/c1-4-17-14(18)12(22-15(17)19)8-9-6-10(16)13(20-3)11(7-9)21-5-2/h6-7,12H,4-5,8H2,1-3H3/t12-/m1/s1
InChIKeyIROXZOCZWWDLEQ-GFCCVEGCSA-N
MW435.28 g/mol
LogP3.32
Rot. Bonds6

About (5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione

(5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126146821) has the molecular formula C15H18INO4S and a molecular weight of 435.28 g/mol. Its IUPAC name is (5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID126146821
Molecular FormulaC15H18INO4S
Molecular Weight435.28 g/mol
Exact Mass435.00
IUPAC Name(5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C[C@H]2SC(=O)N(CC)C2=O)cc(I)c1OC
InChIInChI=1S/C15H18INO4S/c1-4-17-14(18)12(22-15(17)19)8-9-6-10(16)13(20-3)11(7-9)21-5-2/h6-7,12H,4-5,8H2,1-3H3/t12-/m1/s1
InChIKeyIROXZOCZWWDLEQ-GFCCVEGCSA-N
XLogP3.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 53.32
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

(5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126168433
(5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126166148
(5R)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126149088
(5S)-3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126168473
(5R)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126146865
(5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126148396
(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2195851
2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126148133
(5S)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 126169022
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1229053
(5S)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126153714
(5R)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126168674

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126146821) is (5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione is CCOc1cc(C[C@H]2SC(=O)N(CC)C2=O)cc(I)c1OC.
What is the InChIKey of (5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is IROXZOCZWWDLEQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18INO4S/c1-4-17-14(18)12(22-15(17)19)8-9-6-10(16)13(20-3)11(7-9)21-5-2/h6-7,12H,4-5,8H2,1-3H3/t12-/m1/s1.
What are the key properties of (5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione?
(5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 435.28 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126146821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).