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

C23H18N2O4S — CID 135541062

IUPAC2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
SMILESCOc1ccc(/C=C2/S/C(=N\c3ccc(CC(=O)O)cc3)NC2=O)c2ccccc12
InChIInChI=1S/C23H18N2O4S/c1-29-19-11-8-15(17-4-2-3-5-18(17)19)13-20-22(28)25-23(30-20)24-16-9-6-14(7-10-16)12-21(26)27/h2-11,13H,12H2,1H3,(H,26,27)(H,24,25,28)/b20-13+
InChIKeyQPCNDPRNVHCNCB-DEDYPNTBSA-N
MW418.47 g/mol
LogP4.37
Rot. Bonds5

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

2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (PubChem CID 135541062) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
PubChem CID135541062
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
SMILESCOc1ccc(/C=C2/S/C(=N\c3ccc(CC(=O)O)cc3)NC2=O)c2ccccc12
InChIInChI=1S/C23H18N2O4S/c1-29-19-11-8-15(17-4-2-3-5-18(17)19)13-20-22(28)25-23(30-20)24-16-9-6-14(7-10-16)12-21(26)27/h2-11,13H,12H2,1H3,(H,26,27)(H,24,25,28)/b20-13+
InChIKeyQPCNDPRNVHCNCB-DEDYPNTBSA-N
XLogP4.37
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.37
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-[[(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541018
4-[[2-methoxy-6-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 137131406
(5Z)-5-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137069655
2-[4-[[4-oxo-5-[(3-propan-2-yloxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 136614178
(5E)-2-(4-methoxyphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435583
2-[4-[[5-[[1-(carboxymethyl)indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 140534383
2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948045
2-[4-[[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541055
5-[(4-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2864374
(5Z)-2-(4-butylphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522734
(5Z)-2-(4-hydroxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135529565
2-[2-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135502733

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid (CID 135541062) is 2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is COc1ccc(/C=C2/S/C(=N\c3ccc(CC(=O)O)cc3)NC2=O)c2ccccc12.
What is the InChIKey of 2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
The InChIKey is QPCNDPRNVHCNCB-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-29-19-11-8-15(17-4-2-3-5-18(17)19)13-20-22(28)25-23(30-20)24-16-9-6-14(7-10-16)12-21(26)27/h2-11,13H,12H2,1H3,(H,26,27)(H,24,25,28)/b20-13+.
What are the key properties of 2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid?
2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid has a molecular weight of 418.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid is sourced from PubChem (CID 135541062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).