2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

C19H15ClN2O5S — CID 1020666

IUPAC2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccc(N2C(=O)C(=Cc3ccc(OCC(=O)O)c(Cl)c3)NC2=S)cc1
InChIInChI=1S/C19H15ClN2O5S/c1-26-13-5-3-12(4-6-13)22-18(25)15(21-19(22)28)9-11-2-7-16(14(20)8-11)27-10-17(23)24/h2-9H,10H2,1H3,(H,21,28)(H,23,24)
InChIKeyQSCLFMKCHOUROF-UHFFFAOYSA-N
MW418.86 g/mol
LogP3.07
Rot. Bonds6

About 2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (PubChem CID 1020666) has the molecular formula C19H15ClN2O5S and a molecular weight of 418.86 g/mol. Its IUPAC name is 2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
PubChem CID1020666
Molecular FormulaC19H15ClN2O5S
Molecular Weight418.86 g/mol
Exact Mass418.04
IUPAC Name2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccc(N2C(=O)C(=Cc3ccc(OCC(=O)O)c(Cl)c3)NC2=S)cc1
InChIInChI=1S/C19H15ClN2O5S/c1-26-13-5-3-12(4-6-13)22-18(25)15(21-19(22)28)9-11-2-7-16(14(20)8-11)27-10-17(23)24/h2-9H,10H2,1H3,(H,21,28)(H,23,24)
InChIKeyQSCLFMKCHOUROF-UHFFFAOYSA-N
XLogP3.07
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-methoxy-4-[(Z)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 7312122
2-[2-chloro-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126384298
5-[(3,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5112343
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 46246826
2-[2-chloro-4-[(Z)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 6518927
2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 4036376
(5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19546052
(5E)-5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545893
methyl 4-[(E)-[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoate
CID 2260280
(5E)-5-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545830
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5294448
2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid
CID 2896960

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (CID 1020666) is 2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is COc1ccc(N2C(=O)C(=Cc3ccc(OCC(=O)O)c(Cl)c3)NC2=S)cc1.
What is the InChIKey of 2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is QSCLFMKCHOUROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O5S/c1-26-13-5-3-12(4-6-13)22-18(25)15(21-19(22)28)9-11-2-7-16(14(20)8-11)27-10-17(23)24/h2-9H,10H2,1H3,(H,21,28)(H,23,24).
What are the key properties of 2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 418.86 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 1020666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).