[4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate

C15H14INO4S2 — CID 1328808

IUPAC[4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
SMILESCCSC1=NC(=Cc2cc(I)c(OC(C)=O)c(OC)c2)C(=O)S1
InChIInChI=1S/C15H14INO4S2/c1-4-22-15-17-11(14(19)23-15)6-9-5-10(16)13(21-8(2)18)12(7-9)20-3/h5-7H,4H2,1-3H3
InChIKeyRGRRFZOJBOOUEC-UHFFFAOYSA-N
MW463.32 g/mol
LogP3.95
Rot. Bonds4

About [4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate

[4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate (PubChem CID 1328808) has the molecular formula C15H14INO4S2 and a molecular weight of 463.32 g/mol. Its IUPAC name is [4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
PubChem CID1328808
Molecular FormulaC15H14INO4S2
Molecular Weight463.32 g/mol
Exact Mass462.94
IUPAC Name[4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
SMILESCCSC1=NC(=Cc2cc(I)c(OC(C)=O)c(OC)c2)C(=O)S1
InChIInChI=1S/C15H14INO4S2/c1-4-22-15-17-11(14(19)23-15)6-9-5-10(16)13(21-8(2)18)12(7-9)20-3/h5-7H,4H2,1-3H3
InChIKeyRGRRFZOJBOOUEC-UHFFFAOYSA-N
XLogP3.95
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 803661
[4-[(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-bromo-6-methoxyphenyl] acetate
CID 2940741
[2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2934755
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2298196
(4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2230438
(4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2234887
[2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2907375
(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2230574
[2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2191171
[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3589004
[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
CID 2169359
[4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 5175330

Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate?
The IUPAC name of [4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate (CID 1328808) is [4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate?
The canonical SMILES for [4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate is CCSC1=NC(=Cc2cc(I)c(OC(C)=O)c(OC)c2)C(=O)S1.
What is the InChIKey of [4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate?
The InChIKey is RGRRFZOJBOOUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INO4S2/c1-4-22-15-17-11(14(19)23-15)6-9-5-10(16)13(21-8(2)18)12(7-9)20-3/h5-7H,4H2,1-3H3.
What are the key properties of [4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate?
[4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate has a molecular weight of 463.32 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate is sourced from PubChem (CID 1328808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).