2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C19H15ClN4O6S — CID 135750541

IUPAC2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)C[C@H]1S/C(=N\N=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)NC1=O
InChIInChI=1S/C19H15ClN4O6S/c20-14-4-2-1-3-11(14)10-30-15-6-5-13(24(28)29)7-12(15)9-21-23-19-22-18(27)16(31-19)8-17(25)26/h1-7,9,16H,8,10H2,(H,25,26)(H,22,23,27)/b21-9-/t16-/m1/s1
InChIKeyOXHAYXGMEREAEC-JZKGFHEDSA-N
MW462.87 g/mol
LogP3.22
Rot. Bonds8

About 2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135750541) has the molecular formula C19H15ClN4O6S and a molecular weight of 462.87 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135750541
Molecular FormulaC19H15ClN4O6S
Molecular Weight462.87 g/mol
Exact Mass462.04
IUPAC Name2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)C[C@H]1S/C(=N\N=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)NC1=O
InChIInChI=1S/C19H15ClN4O6S/c20-14-4-2-1-3-11(14)10-30-15-6-5-13(24(28)29)7-12(15)9-21-23-19-22-18(27)16(31-19)8-17(25)26/h1-7,9,16H,8,10H2,(H,25,26)(H,22,23,27)/b21-9-/t16-/m1/s1
InChIKeyOXHAYXGMEREAEC-JZKGFHEDSA-N
XLogP3.22
TPSA143.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.87
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620376
2-[(2Z,5R)-2-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895442
2-[2-[[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620384
2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622225
2-[(2E,5S)-2-[(Z)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135851847
2-[(2E)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135853897
2-[(2E,5R)-4-oxo-2-[(Z)-(2-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135772155
2-[(5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136802157
2-[(2Z,5R)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135891066
2-[2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172983981
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438
2-[2-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621018

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135750541) is 2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)C[C@H]1S/C(=N\N=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)NC1=O.
What is the InChIKey of 2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is OXHAYXGMEREAEC-JZKGFHEDSA-N. The full InChI is InChI=1S/C19H15ClN4O6S/c20-14-4-2-1-3-11(14)10-30-15-6-5-13(24(28)29)7-12(15)9-21-23-19-22-18(27)16(31-19)8-17(25)26/h1-7,9,16H,8,10H2,(H,25,26)(H,22,23,27)/b21-9-/t16-/m1/s1.
What are the key properties of 2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 462.87 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5R)-2-[(Z)-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135750541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).