(5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one

C12H11IN2O3S — CID 1369204

IUPAC(5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one
SMILESCCOc1cc(/C=C2\SC(N)=NC2=O)cc(I)c1O
InChIInChI=1S/C12H11IN2O3S/c1-2-18-8-4-6(3-7(13)10(8)16)5-9-11(17)15-12(14)19-9/h3-5,16H,2H2,1H3,(H2,14,15,17)/b9-5-
InChIKeyZNHAWKGOTOEECZ-UITAMQMPSA-N
MW390.20 g/mol
LogP2.32
Rot. Bonds3

About (5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 1369204) has the molecular formula C12H11IN2O3S and a molecular weight of 390.20 g/mol. Its IUPAC name is (5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one
PubChem CID1369204
Molecular FormulaC12H11IN2O3S
Molecular Weight390.20 g/mol
Exact Mass389.95
IUPAC Name(5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one
SMILESCCOc1cc(/C=C2\SC(N)=NC2=O)cc(I)c1O
InChIInChI=1S/C12H11IN2O3S/c1-2-18-8-4-6(3-7(13)10(8)16)5-9-11(17)15-12(14)19-9/h3-5,16H,2H2,1H3,(H2,14,15,17)/b9-5-
InChIKeyZNHAWKGOTOEECZ-UITAMQMPSA-N
XLogP2.32
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 3373626
ethyl 2-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 16634310
2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid
CID 4284194
(5E)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1214086
(5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205755
5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2928293
(5E)-3-butyl-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821245
2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 4576742
(2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126343812
(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063888
(5E)-3-benzyl-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124662921
2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3768773

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one (CID 1369204) is (5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one is CCOc1cc(/C=C2\SC(N)=NC2=O)cc(I)c1O.
What is the InChIKey of (5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is ZNHAWKGOTOEECZ-UITAMQMPSA-N. The full InChI is InChI=1S/C12H11IN2O3S/c1-2-18-8-4-6(3-7(13)10(8)16)5-9-11(17)15-12(14)19-9/h3-5,16H,2H2,1H3,(H2,14,15,17)/b9-5-.
What are the key properties of (5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 390.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1369204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).