(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

C18H22INO4S — CID 126244106

IUPAC(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2cc(I)c(O[C@@H](C)CC)c(OC)c2)C1=O
InChIInChI=1S/C18H22INO4S/c1-5-7-20-17(21)15(25-18(20)22)10-12-8-13(19)16(14(9-12)23-4)24-11(3)6-2/h8-11H,5-7H2,1-4H3/b15-10+/t11-/m0/s1
InChIKeyJKIMFNLSZWGIRC-KBVGCWLLSA-N
MW475.35 g/mol
LogP4.92
Rot. Bonds7

About (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 126244106) has the molecular formula C18H22INO4S and a molecular weight of 475.35 g/mol. Its IUPAC name is (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
PubChem CID126244106
Molecular FormulaC18H22INO4S
Molecular Weight475.35 g/mol
Exact Mass475.03
IUPAC Name(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2cc(I)c(O[C@@H](C)CC)c(OC)c2)C1=O
InChIInChI=1S/C18H22INO4S/c1-5-7-20-17(21)15(25-18(20)22)10-12-8-13(19)16(14(9-12)23-4)24-11(3)6-2/h8-11H,5-7H2,1-4H3/b15-10+/t11-/m0/s1
InChIKeyJKIMFNLSZWGIRC-KBVGCWLLSA-N
XLogP4.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126145034
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258400
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126136070
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126195189
methyl 2-[4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126255495
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126214940
2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126139272
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 124550005
5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2915160
methyl 2-[(5Z)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1235666
(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 126346802
5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 1235539

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 126244106) is (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C/c2cc(I)c(O[C@@H](C)CC)c(OC)c2)C1=O.
What is the InChIKey of (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The InChIKey is JKIMFNLSZWGIRC-KBVGCWLLSA-N. The full InChI is InChI=1S/C18H22INO4S/c1-5-7-20-17(21)15(25-18(20)22)10-12-8-13(19)16(14(9-12)23-4)24-11(3)6-2/h8-11H,5-7H2,1-4H3/b15-10+/t11-/m0/s1.
What are the key properties of (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 475.35 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126244106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).