(5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one

C11H7I2NO2S2 — CID 10577413

IUPAC(5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)/C(=C/c2cc(I)c(O)c(I)c2)S1
InChIInChI=1S/C11H7I2NO2S2/c1-17-11-14-10(16)8(18-11)4-5-2-6(12)9(15)7(13)3-5/h2-4,15H,1H3/b8-4-
InChIKeyVQZQZFPVFHHLBD-YWEYNIOJSA-N
MW503.12 g/mol
LogP3.93
Rot. Bonds1

About (5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one

(5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (PubChem CID 10577413) has the molecular formula C11H7I2NO2S2 and a molecular weight of 503.12 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
PubChem CID10577413
Molecular FormulaC11H7I2NO2S2
Molecular Weight503.12 g/mol
Exact Mass502.80
IUPAC Name(5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)/C(=C/c2cc(I)c(O)c(I)c2)S1
InChIInChI=1S/C11H7I2NO2S2/c1-17-11-14-10(16)8(18-11)4-5-2-6(12)9(15)7(13)3-5/h2-4,15H,1H3/b8-4-
InChIKeyVQZQZFPVFHHLBD-YWEYNIOJSA-N
XLogP3.93
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.12
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 11075920
(5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 125477626
(5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one
CID 1369204
(5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one
CID 69254000
(5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane
CID 143842472
5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 71950892
(5Z)-5-[[4-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68896273
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,3-thiazol-4-one
CID 142109495
(5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68893528
(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane
CID 160550937
5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68895772
(5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137089498

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (CID 10577413) is (5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is CSC1=NC(=O)/C(=C/c2cc(I)c(O)c(I)c2)S1.
What is the InChIKey of (5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The InChIKey is VQZQZFPVFHHLBD-YWEYNIOJSA-N. The full InChI is InChI=1S/C11H7I2NO2S2/c1-17-11-14-10(16)8(18-11)4-5-2-6(12)9(15)7(13)3-5/h2-4,15H,1H3/b8-4-.
What are the key properties of (5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
(5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one has a molecular weight of 503.12 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 10577413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).