2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid

C22H17N3O3S — CID 135541045

IUPAC2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-n4cccc4)cc3)S2)cc1
InChIInChI=1S/C22H17N3O3S/c26-20(27)14-16-3-7-17(8-4-16)23-22-24-21(28)19(29-22)13-15-5-9-18(10-6-15)25-11-1-2-12-25/h1-13H,14H2,(H,26,27)(H,23,24,28)/b19-13+
InChIKeyKLVMQFFEFXYXGU-CPNJWEJPSA-N
MW403.46 g/mol
LogP4.00
Rot. Bonds5

About 2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid

2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (PubChem CID 135541045) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
PubChem CID135541045
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-n4cccc4)cc3)S2)cc1
InChIInChI=1S/C22H17N3O3S/c26-20(27)14-16-3-7-17(8-4-16)23-22-24-21(28)19(29-22)13-15-5-9-18(10-6-15)25-11-1-2-12-25/h1-13H,14H2,(H,26,27)(H,23,24,28)/b19-13+
InChIKeyKLVMQFFEFXYXGU-CPNJWEJPSA-N
XLogP4.00
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[(5Z)-5-[[4-(2-cyanophenyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541041
2-[4-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541018
2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541009
2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541055
sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 173142408
4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135827851
2-[4-[[5-[[1-(carboxymethyl)indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 140534383
5-[(4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135452040
5-[(4-ethylphenyl)methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135473662
(5Z)-2-phenylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135921879
2-[4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 135841235
2-[4-[[5-[[4-(2-fluoro-4-nitrophenoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 136501058

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (CID 135541045) is 2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is O=C(O)Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-n4cccc4)cc3)S2)cc1.
What is the InChIKey of 2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The InChIKey is KLVMQFFEFXYXGU-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-20(27)14-16-3-7-17(8-4-16)23-22-24-21(28)19(29-22)13-15-5-9-18(10-6-15)25-11-1-2-12-25/h1-13H,14H2,(H,26,27)(H,23,24,28)/b19-13+.
What are the key properties of 2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid has a molecular weight of 403.46 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is sourced from PubChem (CID 135541045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).