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

C18H22INO5S — CID 126145034

IUPAC(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
SMILESCC[C@@H](C)Oc1c(I)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC
InChIInChI=1S/C18H22INO5S/c1-5-11(2)25-16-13(19)8-12(9-14(16)24-4)10-15-17(21)20(6-7-23-3)18(22)26-15/h8-11H,5-7H2,1-4H3/b15-10+/t11-/m1/s1
InChIKeyHKAHVFXLBSZDDC-HGLKBHAMSA-N
MW491.35 g/mol
LogP4.16
Rot. Bonds8

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

(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126145034) has the molecular formula C18H22INO5S and a molecular weight of 491.35 g/mol. Its IUPAC name is (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126145034
Molecular FormulaC18H22INO5S
Molecular Weight491.35 g/mol
Exact Mass491.03
IUPAC Name(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
SMILESCC[C@@H](C)Oc1c(I)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC
InChIInChI=1S/C18H22INO5S/c1-5-11(2)25-16-13(19)8-12(9-14(16)24-4)10-15-17(21)20(6-7-23-3)18(22)26-15/h8-11H,5-7H2,1-4H3/b15-10+/t11-/m1/s1
InChIKeyHKAHVFXLBSZDDC-HGLKBHAMSA-N
XLogP4.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126244106
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126139986
(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
(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
3-(3-methoxypropyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4215469
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-[(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-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 124550005
(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126146060
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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126145034) is (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is CC[C@@H](C)Oc1c(I)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is HKAHVFXLBSZDDC-HGLKBHAMSA-N. The full InChI is InChI=1S/C18H22INO5S/c1-5-11(2)25-16-13(19)8-12(9-14(16)24-4)10-15-17(21)20(6-7-23-3)18(22)26-15/h8-11H,5-7H2,1-4H3/b15-10+/t11-/m1/s1.
What are the key properties of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 491.35 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126145034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).