2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid

C14H13BrN2O4S — CID 2301043

IUPAC2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESCCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)O)NC1=S
InChIInChI=1S/C14H13BrN2O4S/c1-2-17-13(20)10(16-14(17)22)6-8-5-9(15)3-4-11(8)21-7-12(18)19/h3-6H,2,7H2,1H3,(H,16,22)(H,18,19)/b10-6+
InChIKeyQCWIQROHKCOXKY-UXBLZVDNSA-N
MW385.24 g/mol
LogP1.99
Rot. Bonds5

About 2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid

2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid (PubChem CID 2301043) has the molecular formula C14H13BrN2O4S and a molecular weight of 385.24 g/mol. Its IUPAC name is 2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
PubChem CID2301043
Molecular FormulaC14H13BrN2O4S
Molecular Weight385.24 g/mol
Exact Mass383.98
IUPAC Name2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
SMILESCCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)O)NC1=S
InChIInChI=1S/C14H13BrN2O4S/c1-2-17-13(20)10(16-14(17)22)6-8-5-9(15)3-4-11(8)21-7-12(18)19/h3-6H,2,7H2,1H3,(H,16,22)(H,18,19)/b10-6+
InChIKeyQCWIQROHKCOXKY-UXBLZVDNSA-N
XLogP1.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_I(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[4-bromo-2-[(E)-(1-ethyl-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

5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1330841
ethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126245063
5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5062595
2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 6184632
5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1285391
2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 697019
5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5051457
2-[4-bromo-2-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 3599062
2-[4-bromo-2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 1335433
5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 804285
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5408391
5-[(2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1209238

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid (CID 2301043) is 2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid is CCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)O)NC1=S.
What is the InChIKey of 2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is QCWIQROHKCOXKY-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H13BrN2O4S/c1-2-17-13(20)10(16-14(17)22)6-8-5-9(15)3-4-11(8)21-7-12(18)19/h3-6H,2,7H2,1H3,(H,16,22)(H,18,19)/b10-6+.
What are the key properties of 2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid?
2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 385.24 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 2301043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).