2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid

C21H15N3O3S — CID 135541055

IUPAC2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc4ccccc4n3)S2)cc1
InChIInChI=1S/C21H15N3O3S/c25-19(26)11-13-5-8-15(9-6-13)23-21-24-20(27)18(28-21)12-16-10-7-14-3-1-2-4-17(14)22-16/h1-10,12H,11H2,(H,25,26)(H,23,24,27)/b18-12+
InChIKeyGMDWAOWWLBBAHE-LDADJPATSA-N
MW389.44 g/mol
LogP3.75
Rot. Bonds4

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

2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (PubChem CID 135541055) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
PubChem CID135541055
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC Name2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc4ccccc4n3)S2)cc1
InChIInChI=1S/C21H15N3O3S/c25-19(26)11-13-5-8-15(9-6-13)23-21-24-20(27)18(28-21)12-16-10-7-14-3-1-2-4-17(14)22-16/h1-10,12H,11H2,(H,25,26)(H,23,24,27)/b18-12+
InChIKeyGMDWAOWWLBBAHE-LDADJPATSA-N
XLogP3.75
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541062
2-[4-[[4-oxo-5-[(3-propan-2-yloxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 136614178
2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541045
2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxycyclohexen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541071
2-[4-[[5-[[1-(carboxymethyl)indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 140534383
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)-5-[[4-(2-cyanophenyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541041
2-[4-[[5-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 136614305
(5Z)-2-(4-hydroxyphenyl)imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 135935122
(5Z)-2-(4-ethylphenyl)imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 135834865
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
4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135827851

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (CID 135541055) is 2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is O=C(O)Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc4ccccc4n3)S2)cc1.
What is the InChIKey of 2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The InChIKey is GMDWAOWWLBBAHE-LDADJPATSA-N. The full InChI is InChI=1S/C21H15N3O3S/c25-19(26)11-13-5-8-15(9-6-13)23-21-24-20(27)18(28-21)12-16-10-7-14-3-1-2-4-17(14)22-16/h1-10,12H,11H2,(H,25,26)(H,23,24,27)/b18-12+.
What are the key properties of 2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid has a molecular weight of 389.44 g/mol, XLogP of 3.75, 4 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-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is sourced from PubChem (CID 135541055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).