(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C16H18INO3S2 — CID 126350065

IUPAC(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(I)c(OCC)c(OC)c2)SC1=S
InChIInChI=1S/C16H18INO3S2/c1-4-6-18-15(19)13(23-16(18)22)9-10-7-11(17)14(21-5-2)12(8-10)20-3/h7-9H,4-6H2,1-3H3/b13-9-
InChIKeyFGLSCVHNDWLSIU-LCYFTJDESA-N
MW463.36 g/mol
LogP4.31
Rot. Bonds6

About (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126350065) has the molecular formula C16H18INO3S2 and a molecular weight of 463.36 g/mol. Its IUPAC name is (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126350065
Molecular FormulaC16H18INO3S2
Molecular Weight463.36 g/mol
Exact Mass462.98
IUPAC Name(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(I)c(OCC)c(OC)c2)SC1=S
InChIInChI=1S/C16H18INO3S2/c1-4-6-18-15(19)13(23-16(18)22)9-10-7-11(17)14(21-5-2)12(8-10)20-3/h7-9H,4-6H2,1-3H3/b13-9-
InChIKeyFGLSCVHNDWLSIU-LCYFTJDESA-N
XLogP4.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357247
(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335152
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344557
(5Z)-3-ethyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126012566
2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 5122815
2-[[2-iodo-6-methoxy-4-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 6535033
(5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350622
(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346625
2-[(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126344200
2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 73253800
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258400
(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 126346802

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126350065) is (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(I)c(OCC)c(OC)c2)SC1=S.
What is the InChIKey of (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FGLSCVHNDWLSIU-LCYFTJDESA-N. The full InChI is InChI=1S/C16H18INO3S2/c1-4-6-18-15(19)13(23-16(18)22)9-10-7-11(17)14(21-5-2)12(8-10)20-3/h7-9H,4-6H2,1-3H3/b13-9-.
What are the key properties of (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 463.36 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126350065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).