(5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

C14H15BrN2O3S — CID 2179405

IUPAC(5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(OC)c(/C=C2/C(=O)N(C)C(=S)N2C)cc1Br
InChIInChI=1S/C14H15BrN2O3S/c1-16-10(13(18)17(2)14(16)21)6-8-5-9(15)12(20-4)7-11(8)19-3/h5-7H,1-4H3/b10-6-
InChIKeySDDOZMJEVQRMLO-POHAHGRESA-N
MW371.26 g/mol
LogP2.50
Rot. Bonds3

About (5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 2179405) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID2179405
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Name(5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(OC)c(/C=C2/C(=O)N(C)C(=S)N2C)cc1Br
InChIInChI=1S/C14H15BrN2O3S/c1-16-10(13(18)17(2)14(16)21)6-8-5-9(15)12(20-4)7-11(8)19-3/h5-7H,1-4H3/b10-6-
InChIKeySDDOZMJEVQRMLO-POHAHGRESA-N
XLogP2.50
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
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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Related Compounds

(5Z)-1,3-dimethyl-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 126054282
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1291818
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126037191
(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126056364
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126036646
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 92952437
2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate
CID 2179344
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2180925
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2933413
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126048458
5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 848085
(5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 126043382

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 2179405) is (5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is COc1cc(OC)c(/C=C2/C(=O)N(C)C(=S)N2C)cc1Br.
What is the InChIKey of (5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SDDOZMJEVQRMLO-POHAHGRESA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-16-10(13(18)17(2)14(16)21)6-8-5-9(15)12(20-4)7-11(8)19-3/h5-7H,1-4H3/b10-6-.
What are the key properties of (5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 371.26 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2179405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).