4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid

C19H14ClN3O5S — CID 168620944

IUPAC4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(-c3ccc(C(=O)O)c(Cl)c3)cc2)NC1=O
InChIInChI=1S/C19H14ClN3O5S/c20-14-7-12(5-6-13(14)18(27)28)11-3-1-10(2-4-11)9-21-23-19-22-17(26)15(29-19)8-16(24)25/h1-7,9,15H,8H2,(H,24,25)(H,27,28)(H,22,23,26)
InChIKeyRUGYCQFHBYWAGP-UHFFFAOYSA-N
MW431.86 g/mol
LogP3.10
Rot. Bonds6

About 4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid

4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid (PubChem CID 168620944) has the molecular formula C19H14ClN3O5S and a molecular weight of 431.86 g/mol. Its IUPAC name is 4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid
PubChem CID168620944
Molecular FormulaC19H14ClN3O5S
Molecular Weight431.86 g/mol
Exact Mass431.03
IUPAC Name4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(-c3ccc(C(=O)O)c(Cl)c3)cc2)NC1=O
InChIInChI=1S/C19H14ClN3O5S/c20-14-7-12(5-6-13(14)18(27)28)11-3-1-10(2-4-11)9-21-23-19-22-17(26)15(29-19)8-16(24)25/h1-7,9,15H,8H2,(H,24,25)(H,27,28)(H,22,23,26)
InChIKeyRUGYCQFHBYWAGP-UHFFFAOYSA-N
XLogP3.10
TPSA128.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 53.10
H-Bond Donors ≤ 53
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-[[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
5-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 168619759
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-[2-[[4-(6-chloropyridazin-3-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620883
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
2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135419990
2-[(2E,5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135852241
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid?
The IUPAC name of 4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid (CID 168620944) is 4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid?
The canonical SMILES for 4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid is O=C(O)CC1SC(=NN=Cc2ccc(-c3ccc(C(=O)O)c(Cl)c3)cc2)NC1=O.
What is the InChIKey of 4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid?
The InChIKey is RUGYCQFHBYWAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O5S/c20-14-7-12(5-6-13(14)18(27)28)11-3-1-10(2-4-11)9-21-23-19-22-17(26)15(29-19)8-16(24)25/h1-7,9,15H,8H2,(H,24,25)(H,27,28)(H,22,23,26).
What are the key properties of 4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid?
4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid has a molecular weight of 431.86 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[5-(carboxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-2-chlorobenzoic acid is sourced from PubChem (CID 168620944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).