2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid

C20H18N2O4S2 — CID 43862757

IUPAC2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccccc1/C=C1/SC(=S)N(Nc2ccccc2)C1=O)C(=O)O
InChIInChI=1S/C20H18N2O4S2/c1-2-15(19(24)25)26-16-11-7-6-8-13(16)12-17-18(23)22(20(27)28-17)21-14-9-4-3-5-10-14/h3-12,15,21H,2H2,1H3,(H,24,25)/b17-12+
InChIKeyRZQSCBBXIOJSLT-SFQUDFHCSA-N
MW414.51 g/mol
LogP4.16
Rot. Bonds7

About 2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid

2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid (PubChem CID 43862757) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
PubChem CID43862757
Molecular FormulaC20H18N2O4S2
Molecular Weight414.51 g/mol
Exact Mass414.07
IUPAC Name2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccccc1/C=C1/SC(=S)N(Nc2ccccc2)C1=O)C(=O)O
InChIInChI=1S/C20H18N2O4S2/c1-2-15(19(24)25)26-16-11-7-6-8-13(16)12-17-18(23)22(20(27)28-17)21-14-9-4-3-5-10-14/h3-12,15,21H,2H2,1H3,(H,24,25)/b17-12+
InChIKeyRZQSCBBXIOJSLT-SFQUDFHCSA-N
XLogP4.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid with MolForge

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Related Compounds

2-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43829046
2-[2-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43862711
2-[2-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862764
2-[2-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862712
2-[2-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862736
2-[2-[(E)-[3-(4-nitroanilino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862597
2-[2-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862755
N-[5-[(2-butan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 5095886
2-[2-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862744
2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43829045
2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126356427
2-[2-[(E)-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862801

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid (CID 43862757) is 2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid is CCC(Oc1ccccc1/C=C1/SC(=S)N(Nc2ccccc2)C1=O)C(=O)O.
What is the InChIKey of 2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid?
The InChIKey is RZQSCBBXIOJSLT-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-2-15(19(24)25)26-16-11-7-6-8-13(16)12-17-18(23)22(20(27)28-17)21-14-9-4-3-5-10-14/h3-12,15,21H,2H2,1H3,(H,24,25)/b17-12+.
What are the key properties of 2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid?
2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid has a molecular weight of 414.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 43862757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).