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

C19H15ClN2O4S — CID 1344995

IUPAC4-[[2-chloro-4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCN1C(=O)C(=Cc2ccc(OCc3ccc(C(=O)O)cc3)c(Cl)c2)NC1=S
InChIInChI=1S/C19H15ClN2O4S/c1-22-17(23)15(21-19(22)27)9-12-4-7-16(14(20)8-12)26-10-11-2-5-13(6-3-11)18(24)25/h2-9H,10H2,1H3,(H,21,27)(H,24,25)
InChIKeyWBGCEFSMDLRXAN-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.30
Rot. Bonds5

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

4-[[2-chloro-4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 1344995) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID1344995
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Name4-[[2-chloro-4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCN1C(=O)C(=Cc2ccc(OCc3ccc(C(=O)O)cc3)c(Cl)c2)NC1=S
InChIInChI=1S/C19H15ClN2O4S/c1-22-17(23)15(21-19(22)27)9-12-4-7-16(14(20)8-12)26-10-11-2-5-13(6-3-11)18(24)25/h2-9H,10H2,1H3,(H,21,27)(H,24,25)
InChIKeyWBGCEFSMDLRXAN-UHFFFAOYSA-N
XLogP3.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[2-chloro-4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 1330051
(5Z)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126089154
5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 1343785
5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1331189
4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126261892
4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6254171
3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 988624
3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126250260
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19288010
4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 126236856
(5Z)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126052355
4-[[2-chloro-4-[(Z)-[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 21227678

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-chloro-4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 1344995) is 4-[[2-chloro-4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-chloro-4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-chloro-4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is CN1C(=O)C(=Cc2ccc(OCc3ccc(C(=O)O)cc3)c(Cl)c2)NC1=S.
What is the InChIKey of 4-[[2-chloro-4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is WBGCEFSMDLRXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c1-22-17(23)15(21-19(22)27)9-12-4-7-16(14(20)8-12)26-10-11-2-5-13(6-3-11)18(24)25/h2-9H,10H2,1H3,(H,21,27)(H,24,25).
What are the key properties of 4-[[2-chloro-4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2-chloro-4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 402.86 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 1344995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).