(5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

C19H22INO4S — CID 126168433

IUPAC(5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1c(I)cc(C[C@@H]2SC(=O)N(CCCC)C2=O)cc1OCC
InChIInChI=1S/C19H22INO4S/c1-4-7-8-21-18(22)16(26-19(21)23)12-13-10-14(20)17(25-9-5-2)15(11-13)24-6-3/h2,10-11,16H,4,6-9,12H2,1,3H3/t16-/m0/s1
InChIKeySALZMIVFBMCIBX-INIZCTEOSA-N
MW487.36 g/mol
LogP4.11
Rot. Bonds9

About (5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

(5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126168433) has the molecular formula C19H22INO4S and a molecular weight of 487.36 g/mol. Its IUPAC name is (5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID126168433
Molecular FormulaC19H22INO4S
Molecular Weight487.36 g/mol
Exact Mass487.03
IUPAC Name(5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1c(I)cc(C[C@@H]2SC(=O)N(CCCC)C2=O)cc1OCC
InChIInChI=1S/C19H22INO4S/c1-4-7-8-21-18(22)16(26-19(21)23)12-13-10-14(20)17(25-9-5-2)15(11-13)24-6-3/h2,10-11,16H,4,6-9,12H2,1,3H3/t16-/m0/s1
InChIKeySALZMIVFBMCIBX-INIZCTEOSA-N
XLogP4.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 54.11
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126148396
(5R)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126146821
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126252029
(5R)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126166148
(5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126155851
N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline
CID 3501164
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258400
(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one
CID 126119444
(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126387552
(5S)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126146037
(5R)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126145594
(4R)-2-amino-4-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126131191

Frequently Asked Questions

What is the IUPAC name of (5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126168433) is (5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is C#CCOc1c(I)cc(C[C@@H]2SC(=O)N(CCCC)C2=O)cc1OCC.
What is the InChIKey of (5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is SALZMIVFBMCIBX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22INO4S/c1-4-7-8-21-18(22)16(26-19(21)23)12-13-10-14(20)17(25-9-5-2)15(11-13)24-6-3/h2,10-11,16H,4,6-9,12H2,1,3H3/t16-/m0/s1.
What are the key properties of (5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 487.36 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-butyl-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126168433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).