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'}

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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).