2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C18H20BrN3O7S — CID 168621783

IUPAC2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOC(=O)C(C)Oc1cc(Br)c(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1OC
InChIInChI=1S/C18H20BrN3O7S/c1-4-28-17(26)9(2)29-13-6-11(19)10(5-12(13)27-3)8-20-22-18-21-16(25)14(30-18)7-15(23)24/h5-6,8-9,14H,4,7H2,1-3H3,(H,23,24)(H,21,22,25)
InChIKeyXERSCOVWFQHYGS-UHFFFAOYSA-N
MW502.34 g/mol
LogP2.18
Rot. Bonds9

About 2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621783) has the molecular formula C18H20BrN3O7S and a molecular weight of 502.34 g/mol. Its IUPAC name is 2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621783
Molecular FormulaC18H20BrN3O7S
Molecular Weight502.34 g/mol
Exact Mass501.02
IUPAC Name2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOC(=O)C(C)Oc1cc(Br)c(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1OC
InChIInChI=1S/C18H20BrN3O7S/c1-4-28-17(26)9(2)29-13-6-11(19)10(5-12(13)27-3)8-20-22-18-21-16(25)14(30-18)7-15(23)24/h5-6,8-9,14H,4,7H2,1-3H3,(H,23,24)(H,21,22,25)
InChIKeyXERSCOVWFQHYGS-UHFFFAOYSA-N
XLogP2.18
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479110
2-[2-[(2,4-dibromo-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622071
2-[2-[[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621676
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
2-[(2Z,5S)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135705138
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate
CID 168575415
2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620589
2-[(2E)-2-[(E)-(2,3-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135500835
2-[(2Z,5R)-4-oxo-2-[(Z)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135749746
2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620093
2-[2-[(2-hydroxy-5-methoxy-3,6-dimethylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620620

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621783) is 2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCOC(=O)C(C)Oc1cc(Br)c(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1OC.
What is the InChIKey of 2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is XERSCOVWFQHYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O7S/c1-4-28-17(26)9(2)29-13-6-11(19)10(5-12(13)27-3)8-20-22-18-21-16(25)14(30-18)7-15(23)24/h5-6,8-9,14H,4,7H2,1-3H3,(H,23,24)(H,21,22,25).
What are the key properties of 2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 502.34 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-bromo-4-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).