2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid

C16H17BrN2O5S — CID 126038013

IUPAC2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
SMILESCCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)N(C)C1=S
InChIInChI=1S/C16H17BrN2O5S/c1-4-19-15(22)11(18(2)16(19)25)5-9-6-12(23-3)13(7-10(9)17)24-8-14(20)21/h5-7H,4,8H2,1-3H3,(H,20,21)/b11-5-
InChIKeyHGTGPBKNJONZHO-WZUFQYTHSA-N
MW429.29 g/mol
LogP2.34
Rot. Bonds6

About 2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid

2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 126038013) has the molecular formula C16H17BrN2O5S and a molecular weight of 429.29 g/mol. Its IUPAC name is 2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
PubChem CID126038013
Molecular FormulaC16H17BrN2O5S
Molecular Weight429.29 g/mol
Exact Mass428.00
IUPAC Name2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
SMILESCCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)N(C)C1=S
InChIInChI=1S/C16H17BrN2O5S/c1-4-19-15(22)11(18(2)16(19)25)5-9-6-12(23-3)13(7-10(9)17)24-8-14(20)21/h5-7H,4,8H2,1-3H3,(H,20,21)/b11-5-
InChIKeyHGTGPBKNJONZHO-WZUFQYTHSA-N
XLogP2.34
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126036646
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126048458
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1291818
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126047371
(5Z)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126042097
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 92952437
2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid
CID 126120616
2-[5-bromo-2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126138110
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126039188
2-[5-bromo-4-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1325025
(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 6528816
2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1010757

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid (CID 126038013) is 2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid is CCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)N(C)C1=S.
What is the InChIKey of 2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is HGTGPBKNJONZHO-WZUFQYTHSA-N. The full InChI is InChI=1S/C16H17BrN2O5S/c1-4-19-15(22)11(18(2)16(19)25)5-9-6-12(23-3)13(7-10(9)17)24-8-14(20)21/h5-7H,4,8H2,1-3H3,(H,20,21)/b11-5-.
What are the key properties of 2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 429.29 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126038013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).