2-[2-[(Z)-[3-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C19H14N2O5S2 — CID 135401384

IUPAC2-[2-[(Z)-[3-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=C1\SC(=S)N(/N=C/c2ccccc2O)C1=O
InChIInChI=1S/C19H14N2O5S2/c22-14-7-3-1-6-13(14)10-20-21-18(25)16(28-19(21)27)9-12-5-2-4-8-15(12)26-11-17(23)24/h1-10,22H,11H2,(H,23,24)/b16-9-,20-10+
InChIKeyCRDWIYRLVMASMZ-HFSVPXTQSA-N
MW414.46 g/mol
LogP3.09
Rot. Bonds6

About 2-[2-[(Z)-[3-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-[(Z)-[3-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 135401384) has the molecular formula C19H14N2O5S2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[2-[(Z)-[3-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-[3-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID135401384
Molecular FormulaC19H14N2O5S2
Molecular Weight414.46 g/mol
Exact Mass414.03
IUPAC Name2-[2-[(Z)-[3-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=C1\SC(=S)N(/N=C/c2ccccc2O)C1=O
InChIInChI=1S/C19H14N2O5S2/c22-14-7-3-1-6-13(14)10-20-21-18(25)16(28-19(21)27)9-12-5-2-4-8-15(12)26-11-17(23)24/h1-10,22H,11H2,(H,23,24)/b16-9-,20-10+
InChIKeyCRDWIYRLVMASMZ-HFSVPXTQSA-N
XLogP3.09
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[3-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-[3-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 135401384) is 2-[2-[(Z)-[3-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-[3-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-[3-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1/C=C1\SC(=S)N(/N=C/c2ccccc2O)C1=O.
What is the InChIKey of 2-[2-[(Z)-[3-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is CRDWIYRLVMASMZ-HFSVPXTQSA-N. The full InChI is InChI=1S/C19H14N2O5S2/c22-14-7-3-1-6-13(14)10-20-21-18(25)16(28-19(21)27)9-12-5-2-4-8-15(12)26-11-17(23)24/h1-10,22H,11H2,(H,23,24)/b16-9-,20-10+.
What are the key properties of 2-[2-[(Z)-[3-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-[(Z)-[3-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 414.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[3-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 135401384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).