2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C16H15N3O5S — CID 168621401

IUPAC2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cccc(OC(=O)C3CC3)c2)NC1=O
InChIInChI=1S/C16H15N3O5S/c20-13(21)7-12-14(22)18-16(25-12)19-17-8-9-2-1-3-11(6-9)24-15(23)10-4-5-10/h1-3,6,8,10,12H,4-5,7H2,(H,20,21)(H,18,19,22)
InChIKeyONEBQONBLMLLAA-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.40
Rot. Bonds6

About 2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621401) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621401
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cccc(OC(=O)C3CC3)c2)NC1=O
InChIInChI=1S/C16H15N3O5S/c20-13(21)7-12-14(22)18-16(25-12)19-17-8-9-2-1-3-11(6-9)24-15(23)10-4-5-10/h1-3,6,8,10,12H,4-5,7H2,(H,20,21)(H,18,19,22)
InChIKeyONEBQONBLMLLAA-UHFFFAOYSA-N
XLogP1.40
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2Z)-2-[[3-(carboxymethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135746163
2-[2-[[4-(cyclohexanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621408
2-[2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620049
2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135786923
2-[2-[[3-(4-fluorophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620929
2-[(2E,5R)-2-[(Z)-[3-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136667337
2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168620491
2-[4-oxo-2-[[3-(3-phenylprop-2-enoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168621434
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
2-[(2Z,5R)-2-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895442
2-[(2E,5R)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135794986

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621401) is 2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2cccc(OC(=O)C3CC3)c2)NC1=O.
What is the InChIKey of 2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is ONEBQONBLMLLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c20-13(21)7-12-14(22)18-16(25-12)19-17-8-9-2-1-3-11(6-9)24-15(23)10-4-5-10/h1-3,6,8,10,12H,4-5,7H2,(H,20,21)(H,18,19,22).
What are the key properties of 2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 361.38 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(cyclopropanecarbonyloxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).