3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid

C31H26N2O4S — CID 174549927

IUPAC3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(/N=C2/NC(=O)C(=Cc3cc4ccccc4cc3OCc3ccccc3)S2)cc1
InChIInChI=1S/C31H26N2O4S/c1-20(15-29(34)35)22-11-13-26(14-12-22)32-31-33-30(36)28(38-31)18-25-16-23-9-5-6-10-24(23)17-27(25)37-19-21-7-3-2-4-8-21/h2-14,16-18,20H,15,19H2,1H3,(H,34,35)(H,32,33,36)
InChIKeyBBDJKYUUJBALJJ-UHFFFAOYSA-N
MW522.63 g/mol
LogP6.89
Rot. Bonds8

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

3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid (PubChem CID 174549927) has the molecular formula C31H26N2O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is 3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid
PubChem CID174549927
Molecular FormulaC31H26N2O4S
Molecular Weight522.63 g/mol
Exact Mass522.16
IUPAC Name3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(/N=C2/NC(=O)C(=Cc3cc4ccccc4cc3OCc3ccccc3)S2)cc1
InChIInChI=1S/C31H26N2O4S/c1-20(15-29(34)35)22-11-13-26(14-12-22)32-31-33-30(36)28(38-31)18-25-16-23-9-5-6-10-24(23)17-27(25)37-19-21-7-3-2-4-8-21/h2-14,16-18,20H,15,19H2,1H3,(H,34,35)(H,32,33,36)
InChIKeyBBDJKYUUJBALJJ-UHFFFAOYSA-N
XLogP6.89
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 56.89
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

5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 140534377
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-[[5-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 136614305
2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid
CID 136657367
2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 140534414
2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 173122501
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135496013
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137079687
(5E)-2-(4-bromophenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063676
4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 135494947
4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 135641422
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064721

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid (CID 174549927) is 3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(/N=C2/NC(=O)C(=Cc3cc4ccccc4cc3OCc3ccccc3)S2)cc1.
What is the InChIKey of 3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid?
The InChIKey is BBDJKYUUJBALJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O4S/c1-20(15-29(34)35)22-11-13-26(14-12-22)32-31-33-30(36)28(38-31)18-25-16-23-9-5-6-10-24(23)17-27(25)37-19-21-7-3-2-4-8-21/h2-14,16-18,20H,15,19H2,1H3,(H,34,35)(H,32,33,36).
What are the key properties of 3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid?
3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid has a molecular weight of 522.63 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid is sourced from PubChem (CID 174549927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).