2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C15H11ClN4O3S — CID 168621859

IUPAC2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc3cc(Cl)ncc3c2)NC1=O
InChIInChI=1S/C15H11ClN4O3S/c16-12-4-9-2-1-8(3-10(9)7-17-12)6-18-20-15-19-14(23)11(24-15)5-13(21)22/h1-4,6-7,11H,5H2,(H,21,22)(H,19,20,23)
InChIKeyJKEBMNFPXAXYOY-UHFFFAOYSA-N
MW362.80 g/mol
LogP2.28
Rot. Bonds4

About 2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621859) has the molecular formula C15H11ClN4O3S and a molecular weight of 362.80 g/mol. Its IUPAC name is 2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621859
Molecular FormulaC15H11ClN4O3S
Molecular Weight362.80 g/mol
Exact Mass362.02
IUPAC Name2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc3cc(Cl)ncc3c2)NC1=O
InChIInChI=1S/C15H11ClN4O3S/c16-12-4-9-2-1-8(3-10(9)7-17-12)6-18-20-15-19-14(23)11(24-15)5-13(21)22/h1-4,6-7,11H,5H2,(H,21,22)(H,19,20,23)
InChIKeyJKEBMNFPXAXYOY-UHFFFAOYSA-N
XLogP2.28
TPSA104.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.80
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(6-hydroxynaphthalen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619904
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135419990
2-[2-[[4-(4-chlorophenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620010
2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620883
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[(5R)-2-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136858495
2-[2-[[4-ethoxy-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620032
2-[2-[(3-bromo-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619727

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621859) is 2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2ccc3cc(Cl)ncc3c2)NC1=O.
What is the InChIKey of 2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is JKEBMNFPXAXYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3S/c16-12-4-9-2-1-8(3-10(9)7-17-12)6-18-20-15-19-14(23)11(24-15)5-13(21)22/h1-4,6-7,11H,5H2,(H,21,22)(H,19,20,23).
What are the key properties of 2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 362.80 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).