2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one

C14H11IN2O3S — CID 4576742

IUPAC2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESC#CCOc1c(I)cc(C=C2SC(N)=NC2=O)cc1OC
InChIInChI=1S/C14H11IN2O3S/c1-3-4-20-12-9(15)5-8(6-10(12)19-2)7-11-13(18)17-14(16)21-11/h1,5-7H,4H2,2H3,(H2,16,17,18)
InChIKeyXXGOQSWSRXYDNW-UHFFFAOYSA-N
MW414.22 g/mol
LogP2.24
Rot. Bonds4

About 2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one

2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 4576742) has the molecular formula C14H11IN2O3S and a molecular weight of 414.22 g/mol. Its IUPAC name is 2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID4576742
Molecular FormulaC14H11IN2O3S
Molecular Weight414.22 g/mol
Exact Mass413.95
IUPAC Name2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESC#CCOc1c(I)cc(C=C2SC(N)=NC2=O)cc1OC
InChIInChI=1S/C14H11IN2O3S/c1-3-4-20-12-9(15)5-8(6-10(12)19-2)7-11-13(18)17-14(16)21-11/h1,5-7H,4H2,2H3,(H2,16,17,18)
InChIKeyXXGOQSWSRXYDNW-UHFFFAOYSA-N
XLogP2.24
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2901471
2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 2872247
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258400
methyl (2R)-2-[(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126118989
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126139986
3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 4309882
ethyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 3373626
(5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126201198
(5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one
CID 1369204
(5E)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1214086
(5E)-3-(3,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345871
2-[(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126379171

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 4576742) is 2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one is C#CCOc1c(I)cc(C=C2SC(N)=NC2=O)cc1OC.
What is the InChIKey of 2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is XXGOQSWSRXYDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2O3S/c1-3-4-20-12-9(15)5-8(6-10(12)19-2)7-11-13(18)17-14(16)21-11/h1,5-7H,4H2,2H3,(H2,16,17,18).
What are the key properties of 2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one?
2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 414.22 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4576742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).