2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C19H16N2O4S — CID 135948159

IUPAC2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCc1cccc(/N=C2/NC(=O)/C(=C\c3cccc(OCC(=O)O)c3)S2)c1
InChIInChI=1S/C19H16N2O4S/c1-12-4-2-6-14(8-12)20-19-21-18(24)16(26-19)10-13-5-3-7-15(9-13)25-11-17(22)23/h2-10H,11H2,1H3,(H,22,23)(H,20,21,24)/b16-10+
InChIKeyCREUDPLZFRQTPW-MHWRWJLKSA-N
MW368.41 g/mol
LogP3.35
Rot. Bonds5

About 2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 135948159) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID135948159
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCc1cccc(/N=C2/NC(=O)/C(=C\c3cccc(OCC(=O)O)c3)S2)c1
InChIInChI=1S/C19H16N2O4S/c1-12-4-2-6-14(8-12)20-19-21-18(24)16(26-19)10-13-5-3-7-15(9-13)25-11-17(22)23/h2-10H,11H2,1H3,(H,22,23)(H,20,21,24)/b16-10+
InChIKeyCREUDPLZFRQTPW-MHWRWJLKSA-N
XLogP3.35
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.35
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-benzylidene-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135516156
methyl 2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135619469
3-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948629
2-[4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 135841235
2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135948296
2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137062988
2-(3-methylphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135457268
(5Z)-2-(3-methylphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135770918
(5E)-2-(3-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135403891
2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135948581
(5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118120
(5E)-5-[(3,4-difluorophenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135707672

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 135948159) is 2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is Cc1cccc(/N=C2/NC(=O)/C(=C\c3cccc(OCC(=O)O)c3)S2)c1.
What is the InChIKey of 2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is CREUDPLZFRQTPW-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-12-4-2-6-14(8-12)20-19-21-18(24)16(26-19)10-13-5-3-7-15(9-13)25-11-17(22)23/h2-10H,11H2,1H3,(H,22,23)(H,20,21,24)/b16-10+.
What are the key properties of 2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 368.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 135948159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).