2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C22H20ClN3O7S — CID 135548141

IUPAC2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc(Cl)c1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H20ClN3O7S/c1-3-32-16-9-12(11-24-26-22-25-20(29)17(34-22)10-18(27)28)8-15(23)19(16)33-21(30)13-4-6-14(31-2)7-5-13/h4-9,11,17H,3,10H2,1-2H3,(H,27,28)(H,25,26,29)
InChIKeyBZFPBORMLJPUFE-UHFFFAOYSA-N
MW505.94 g/mol
LogP3.36
Rot. Bonds9

About 2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135548141) has the molecular formula C22H20ClN3O7S and a molecular weight of 505.94 g/mol. Its IUPAC name is 2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135548141
Molecular FormulaC22H20ClN3O7S
Molecular Weight505.94 g/mol
Exact Mass505.07
IUPAC Name2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc(Cl)c1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H20ClN3O7S/c1-3-32-16-9-12(11-24-26-22-25-20(29)17(34-22)10-18(27)28)8-15(23)19(16)33-21(30)13-4-6-14(31-2)7-5-13/h4-9,11,17H,3,10H2,1-2H3,(H,27,28)(H,25,26,29)
InChIKeyBZFPBORMLJPUFE-UHFFFAOYSA-N
XLogP3.36
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.94
LogP ≤ 53.36
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(2E,5R)-2-[(Z)-[3-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136667337
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621124
2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895463
2-[(2Z,5R)-4-oxo-2-[(Z)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135749746
2-[(2Z,5R)-4-oxo-2-[(E)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135906022
2-[(2Z,5R)-2-[(Z)-[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135884927
2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135494903
2-[2-[[4-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135545621
2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829488
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[2-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620697

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135548141) is 2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCOc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc(Cl)c1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is BZFPBORMLJPUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O7S/c1-3-32-16-9-12(11-24-26-22-25-20(29)17(34-22)10-18(27)28)8-15(23)19(16)33-21(30)13-4-6-14(31-2)7-5-13/h4-9,11,17H,3,10H2,1-2H3,(H,27,28)(H,25,26,29).
What are the key properties of 2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 505.94 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135548141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).