3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid

C19H15IN2O5S — CID 4309882

IUPAC3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(C=C2SC(N)=NC2=O)cc(I)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H15IN2O5S/c1-26-14-7-11(8-15-17(23)22-19(21)28-15)6-13(20)16(14)27-9-10-3-2-4-12(5-10)18(24)25/h2-8H,9H2,1H3,(H,24,25)(H2,21,22,23)
InChIKeyHIAQVJLBDXETNO-UHFFFAOYSA-N
MW510.31 g/mol
LogP3.51
Rot. Bonds6

About 3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid

3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 4309882) has the molecular formula C19H15IN2O5S and a molecular weight of 510.31 g/mol. Its IUPAC name is 3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID4309882
Molecular FormulaC19H15IN2O5S
Molecular Weight510.31 g/mol
Exact Mass509.97
IUPAC Name3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(C=C2SC(N)=NC2=O)cc(I)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H15IN2O5S/c1-26-14-7-11(8-15-17(23)22-19(21)28-15)6-13(20)16(14)27-9-10-3-2-4-12(5-10)18(24)25/h2-8H,9H2,1H3,(H,24,25)(H2,21,22,23)
InChIKeyHIAQVJLBDXETNO-UHFFFAOYSA-N
XLogP3.51
TPSA111.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.31
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 124532093
2-amino-5-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2901471
3-[[2-iodo-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 21377275
3-[[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 137079947
2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 2872247
2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 4576742
3-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzoic acid
CID 126017873
(5E)-2-amino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1370496
4-[[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126029484
3-[[2-bromo-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126385410
3-[[2-bromo-4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126064453
(5E)-2-amino-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 1208807

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (CID 4309882) is 3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(C=C2SC(N)=NC2=O)cc(I)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is HIAQVJLBDXETNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15IN2O5S/c1-26-14-7-11(8-15-17(23)22-19(21)28-15)6-13(20)16(14)27-9-10-3-2-4-12(5-10)18(24)25/h2-8H,9H2,1H3,(H,24,25)(H2,21,22,23).
What are the key properties of 3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?
3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 510.31 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 4309882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).