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

C21H19NO6S2 — CID 27013938

IUPAC2-[2-methoxy-4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccc(CN2C(=O)/C(=C/c3ccc(OCC(=O)O)c(OC)c3)SC2=S)cc1
InChIInChI=1S/C21H19NO6S2/c1-26-15-6-3-13(4-7-15)11-22-20(25)18(30-21(22)29)10-14-5-8-16(17(9-14)27-2)28-12-19(23)24/h3-10H,11-12H2,1-2H3,(H,23,24)/b18-10-
InChIKeyWCEUZAPGWYGMLP-ZDLGFXPLSA-N
MW445.52 g/mol
LogP3.57
Rot. Bonds8

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

2-[2-methoxy-4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 27013938) has the molecular formula C21H19NO6S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID27013938
Molecular FormulaC21H19NO6S2
Molecular Weight445.52 g/mol
Exact Mass445.07
IUPAC Name2-[2-methoxy-4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccc(CN2C(=O)/C(=C/c3ccc(OCC(=O)O)c(OC)c3)SC2=S)cc1
InChIInChI=1S/C21H19NO6S2/c1-26-15-6-3-13(4-7-15)11-22-20(25)18(30-21(22)29)10-14-5-8-16(17(9-14)27-2)28-12-19(23)24/h3-10H,11-12H2,1-2H3,(H,23,24)/b18-10-
InChIKeyWCEUZAPGWYGMLP-ZDLGFXPLSA-N
XLogP3.57
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-[2-methoxy-4-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 86206555
(5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1333942
2-[4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 27421330
2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4004984
2-[2-methoxy-4-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 18864304
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046874
2-[2-methoxy-4-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43863126
5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1316330
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27279639
5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 74517166
2-[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 18774104

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methoxy-4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 27013938) is 2-[2-methoxy-4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxy-4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxy-4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is COc1ccc(CN2C(=O)/C(=C/c3ccc(OCC(=O)O)c(OC)c3)SC2=S)cc1.
What is the InChIKey of 2-[2-methoxy-4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is WCEUZAPGWYGMLP-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H19NO6S2/c1-26-15-6-3-13(4-7-15)11-22-20(25)18(30-21(22)29)10-14-5-8-16(17(9-14)27-2)28-12-19(23)24/h3-10H,11-12H2,1-2H3,(H,23,24)/b18-10-.
What are the key properties of 2-[2-methoxy-4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-methoxy-4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 445.52 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 27013938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).