(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H14INO3S2 — CID 1326854

IUPAC(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)NC2=O)cc(I)c1OC(C)C
InChIInChI=1S/C14H14INO3S2/c1-7(2)19-12-9(15)4-8(5-10(12)18-3)6-11-13(17)16-14(20)21-11/h4-7H,1-3H3,(H,16,17,20)/b11-6+
InChIKeyKJRBXBFEFSBECO-IZZDOVSWSA-N
MW435.31 g/mol
LogP3.58
Rot. Bonds4

About (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1326854) has the molecular formula C14H14INO3S2 and a molecular weight of 435.31 g/mol. Its IUPAC name is (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1326854
Molecular FormulaC14H14INO3S2
Molecular Weight435.31 g/mol
Exact Mass434.95
IUPAC Name(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)NC2=O)cc(I)c1OC(C)C
InChIInChI=1S/C14H14INO3S2/c1-7(2)19-12-9(15)4-8(5-10(12)18-3)6-11-13(17)16-14(20)21-11/h4-7H,1-3H3,(H,16,17,20)/b11-6+
InChIKeyKJRBXBFEFSBECO-IZZDOVSWSA-N
XLogP3.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
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

2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2796872
(5Z)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46497690
5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 1235539
(5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946630
(5Z)-2-imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 154777687
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2165272
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1275780
(5Z)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271003
(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179012
N-(5-chloro-2-methylphenyl)-2-[2-iodo-6-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 126246008
5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100428
[2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate
CID 2934385

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1326854) is (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)NC2=O)cc(I)c1OC(C)C.
What is the InChIKey of (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KJRBXBFEFSBECO-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H14INO3S2/c1-7(2)19-12-9(15)4-8(5-10(12)18-3)6-11-13(17)16-14(20)21-11/h4-7H,1-3H3,(H,16,17,20)/b11-6+.
What are the key properties of (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 435.31 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1326854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).