methyl 2-[2,5-dioxo-4-[(2-phenylsulfanylphenyl)methylidene]imidazolidin-1-yl]acetate

C19H16N2O4S — CID 3953476

IUPACmethyl 2-[2,5-dioxo-4-[(2-phenylsulfanylphenyl)methylidene]imidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)NC(=Cc2ccccc2Sc2ccccc2)C1=O
InChIInChI=1S/C19H16N2O4S/c1-25-17(22)12-21-18(23)15(20-19(21)24)11-13-7-5-6-10-16(13)26-14-8-3-2-4-9-14/h2-11H,12H2,1H3,(H,20,24)
InChIKeyIQYZMNUDSUDTCR-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.90
Rot. Bonds5

About methyl 2-[2,5-dioxo-4-[(2-phenylsulfanylphenyl)methylidene]imidazolidin-1-yl]acetate

methyl 2-[2,5-dioxo-4-[(2-phenylsulfanylphenyl)methylidene]imidazolidin-1-yl]acetate (PubChem CID 3953476) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl 2-[2,5-dioxo-4-[(2-phenylsulfanylphenyl)methylidene]imidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2,5-dioxo-4-[(2-phenylsulfanylphenyl)methylidene]imidazolidin-1-yl]acetate
PubChem CID3953476
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Namemethyl 2-[2,5-dioxo-4-[(2-phenylsulfanylphenyl)methylidene]imidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)NC(=Cc2ccccc2Sc2ccccc2)C1=O
InChIInChI=1S/C19H16N2O4S/c1-25-17(22)12-21-18(23)15(20-19(21)24)11-13-7-5-6-10-16(13)26-14-8-3-2-4-9-14/h2-11H,12H2,1H3,(H,20,24)
InChIKeyIQYZMNUDSUDTCR-UHFFFAOYSA-N
XLogP2.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 78414890
3-[(4-methylphenyl)methyl]-5-[(2-phenylsulfanylphenyl)methylidene]imidazolidine-2,4-dione
CID 1021327
methyl 2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6490219
methyl 2-[4-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 71832654
methyl 2-[2,5-dioxo-4-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate
CID 4045724
methyl 2-[(4E)-4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6045873
propan-2-yl 2-[2,4-dioxo-5-[(2-phenylsulfanylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 1228003
(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126237362
methyl 2-[4-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 4017494
methyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate
CID 6369056
2-[(4E)-4-[(2-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 124661169
2-[(4E)-4-[(1-methoxynaphthalen-2-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 177487292

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,5-dioxo-4-[(2-phenylsulfanylphenyl)methylidene]imidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[2,5-dioxo-4-[(2-phenylsulfanylphenyl)methylidene]imidazolidin-1-yl]acetate (CID 3953476) is methyl 2-[2,5-dioxo-4-[(2-phenylsulfanylphenyl)methylidene]imidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2,5-dioxo-4-[(2-phenylsulfanylphenyl)methylidene]imidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[2,5-dioxo-4-[(2-phenylsulfanylphenyl)methylidene]imidazolidin-1-yl]acetate is COC(=O)CN1C(=O)NC(=Cc2ccccc2Sc2ccccc2)C1=O.
What is the InChIKey of methyl 2-[2,5-dioxo-4-[(2-phenylsulfanylphenyl)methylidene]imidazolidin-1-yl]acetate?
The InChIKey is IQYZMNUDSUDTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-25-17(22)12-21-18(23)15(20-19(21)24)11-13-7-5-6-10-16(13)26-14-8-3-2-4-9-14/h2-11H,12H2,1H3,(H,20,24).
What are the key properties of methyl 2-[2,5-dioxo-4-[(2-phenylsulfanylphenyl)methylidene]imidazolidin-1-yl]acetate?
methyl 2-[2,5-dioxo-4-[(2-phenylsulfanylphenyl)methylidene]imidazolidin-1-yl]acetate has a molecular weight of 368.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,5-dioxo-4-[(2-phenylsulfanylphenyl)methylidene]imidazolidin-1-yl]acetate is sourced from PubChem (CID 3953476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).