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

C14H15ClN4O3S — CID 168622164

IUPAC2-[2-[[2-chloro-4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCN(C)c1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c(Cl)c1
InChIInChI=1S/C14H15ClN4O3S/c1-19(2)9-4-3-8(10(15)5-9)7-16-18-14-17-13(22)11(23-14)6-12(20)21/h3-5,7,11H,6H2,1-2H3,(H,20,21)(H,17,18,22)
InChIKeyPBQFDUAEGKZDNR-UHFFFAOYSA-N
MW354.82 g/mol
LogP1.80
Rot. Bonds5

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

2-[2-[[2-chloro-4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168622164) has the molecular formula C14H15ClN4O3S and a molecular weight of 354.82 g/mol. Its IUPAC name is 2-[2-[[2-chloro-4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-chloro-4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168622164
Molecular FormulaC14H15ClN4O3S
Molecular Weight354.82 g/mol
Exact Mass354.06
IUPAC Name2-[2-[[2-chloro-4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCN(C)c1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c(Cl)c1
InChIInChI=1S/C14H15ClN4O3S/c1-19(2)9-4-3-8(10(15)5-9)7-16-18-14-17-13(22)11(23-14)6-12(20)21/h3-5,7,11H,6H2,1-2H3,(H,20,21)(H,17,18,22)
InChIKeyPBQFDUAEGKZDNR-UHFFFAOYSA-N
XLogP1.80
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619906
2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619731
2-[(2Z,5S)-2-[(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137229757
2-[(2E,5R)-2-[(E)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135682710
2-[(2E,5S)-2-[(E)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135851867
2-[2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619796
2-[(2Z,5R)-2-[(Z)-(2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136678535
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[2-[[3-(dimethylcarbamoyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621901
2-[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620622
2-[2-[[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135463106
2-[(2E)-2-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135715561

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-chloro-4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[2-chloro-4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168622164) is 2-[2-[[2-chloro-4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-chloro-4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-chloro-4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CN(C)c1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)c(Cl)c1.
What is the InChIKey of 2-[2-[[2-chloro-4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is PBQFDUAEGKZDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3S/c1-19(2)9-4-3-8(10(15)5-9)7-16-18-14-17-13(22)11(23-14)6-12(20)21/h3-5,7,11H,6H2,1-2H3,(H,20,21)(H,17,18,22).
What are the key properties of 2-[2-[[2-chloro-4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[2-chloro-4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 354.82 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-chloro-4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168622164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).