(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H18INO3S2 — CID 126335152

IUPAC(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2cc(I)c(OCCC)c(OC)c2)SC1=S
InChIInChI=1S/C17H18INO3S2/c1-4-6-19-16(20)14(24-17(19)23)10-11-8-12(18)15(22-7-5-2)13(9-11)21-3/h4,8-10H,1,5-7H2,2-3H3/b14-10+
InChIKeyBYGXWYCGFNLRDO-GXDHUFHOSA-N
MW475.37 g/mol
LogP4.48
Rot. Bonds7

About (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126335152) has the molecular formula C17H18INO3S2 and a molecular weight of 475.37 g/mol. Its IUPAC name is (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126335152
Molecular FormulaC17H18INO3S2
Molecular Weight475.37 g/mol
Exact Mass474.98
IUPAC Name(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2cc(I)c(OCCC)c(OC)c2)SC1=S
InChIInChI=1S/C17H18INO3S2/c1-4-6-19-16(20)14(24-17(19)23)10-11-8-12(18)15(22-7-5-2)13(9-11)21-3/h4,8-10H,1,5-7H2,2-3H3/b14-10+
InChIKeyBYGXWYCGFNLRDO-GXDHUFHOSA-N
XLogP4.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 54.48
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': 'isolated_alkene', '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
(5Z)-3-ethyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126012566
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350065
3-ethyl-5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4308239
(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 126346802
2-[(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126344200
(5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356569
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1224732
ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126351395
[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2298429
5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891170
(5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126387951

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126335152) is (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2cc(I)c(OCCC)c(OC)c2)SC1=S.
What is the InChIKey of (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BYGXWYCGFNLRDO-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H18INO3S2/c1-4-6-19-16(20)14(24-17(19)23)10-11-8-12(18)15(22-7-5-2)13(9-11)21-3/h4,8-10H,1,5-7H2,2-3H3/b14-10+.
What are the key properties of (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 475.37 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126335152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).