2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C16H12ClN5O3S — CID 168620883

IUPAC2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(-c3ccc(Cl)nn3)cc2)NC1=O
InChIInChI=1S/C16H12ClN5O3S/c17-13-6-5-11(20-21-13)10-3-1-9(2-4-10)8-18-22-16-19-15(25)12(26-16)7-14(23)24/h1-6,8,12H,7H2,(H,23,24)(H,19,22,25)
InChIKeyBUHYWROLTMKOLC-UHFFFAOYSA-N
MW389.82 g/mol
LogP2.19
Rot. Bonds5

About 2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620883) has the molecular formula C16H12ClN5O3S and a molecular weight of 389.82 g/mol. Its IUPAC name is 2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620883
Molecular FormulaC16H12ClN5O3S
Molecular Weight389.82 g/mol
Exact Mass389.03
IUPAC Name2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(-c3ccc(Cl)nn3)cc2)NC1=O
InChIInChI=1S/C16H12ClN5O3S/c17-13-6-5-11(20-21-13)10-3-1-9(2-4-10)8-18-22-16-19-15(25)12(26-16)7-14(23)24/h1-6,8,12H,7H2,(H,23,24)(H,19,22,25)
InChIKeyBUHYWROLTMKOLC-UHFFFAOYSA-N
XLogP2.19
TPSA116.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 52.19
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'}

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Related Compounds

2-[2-[[4-(4-chlorophenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620010
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
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
4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid
CID 168620944
2-[2-[(3-chloroisoquinolin-7-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621859
2-[4-oxo-2-[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168622253
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[2-[[4-(difluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619844
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438
2-[2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172983981

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620883) is 2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2ccc(-c3ccc(Cl)nn3)cc2)NC1=O.
What is the InChIKey of 2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is BUHYWROLTMKOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3S/c17-13-6-5-11(20-21-13)10-3-1-9(2-4-10)8-18-22-16-19-15(25)12(26-16)7-14(23)24/h1-6,8,12H,7H2,(H,23,24)(H,19,22,25).
What are the key properties of 2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 389.82 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).