2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate

C20H17N2O6S- — CID 7312122

IUPAC2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)[O-])c(OC)c3)NC2=S)cc1
InChIInChI=1S/C20H18N2O6S/c1-26-14-6-4-13(5-7-14)22-19(25)15(21-20(22)29)9-12-3-8-16(17(10-12)27-2)28-11-18(23)24/h3-10H,11H2,1-2H3,(H,21,29)(H,23,24)/p-1/b15-9-
InChIKeyUTZGOZCCSVFUFE-DHDCSXOGSA-M
MW413.43 g/mol
LogP1.09
Rot. Bonds7

About 2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate

2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate (PubChem CID 7312122) has the molecular formula C20H17N2O6S- and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate
PubChem CID7312122
Molecular FormulaC20H17N2O6S-
Molecular Weight413.43 g/mol
Exact Mass413.08
IUPAC Name2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)[O-])c(OC)c3)NC2=S)cc1
InChIInChI=1S/C20H18N2O6S/c1-26-14-6-4-13(5-7-14)22-19(25)15(21-20(22)29)9-12-3-8-16(17(10-12)27-2)28-11-18(23)24/h3-10H,11H2,1-2H3,(H,21,29)(H,23,24)/p-1/b15-9-
InChIKeyUTZGOZCCSVFUFE-DHDCSXOGSA-M
XLogP1.09
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 46246826
2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 1020666
2-[4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2251625
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5294448
3-(4-chlorophenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4073281
3-(4-ethoxyphenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1346302
(5Z)-5-[(3-butoxy-4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 9342019
methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate
CID 2260280
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442514
2-[4-[(E)-[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 19549006
2-[2-ethoxy-4-[(E)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19545887
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510270

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate (CID 7312122) is 2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate is COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)[O-])c(OC)c3)NC2=S)cc1.
What is the InChIKey of 2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The InChIKey is UTZGOZCCSVFUFE-DHDCSXOGSA-M. The full InChI is InChI=1S/C20H18N2O6S/c1-26-14-6-4-13(5-7-14)22-19(25)15(21-20(22)29)9-12-3-8-16(17(10-12)27-2)28-11-18(23)24/h3-10H,11H2,1-2H3,(H,21,29)(H,23,24)/p-1/b15-9-.
What are the key properties of 2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate?
2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 413.43 g/mol, XLogP of 1.09, 7 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)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 7312122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).