(5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one

C14H14BrClN2O2S — CID 126098890

IUPAC(5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(Br)cc(Cl)c2OC)NC1=S
InChIInChI=1S/C14H14BrClN2O2S/c1-3-4-18-13(19)11(17-14(18)21)6-8-5-9(15)7-10(16)12(8)20-2/h5-7H,3-4H2,1-2H3,(H,17,21)/b11-6-
InChIKeyWWHKUZHWIHZPKS-WDZFZDKYSA-N
MW389.70 g/mol
LogP3.58
Rot. Bonds4

About (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126098890) has the molecular formula C14H14BrClN2O2S and a molecular weight of 389.70 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126098890
Molecular FormulaC14H14BrClN2O2S
Molecular Weight389.70 g/mol
Exact Mass387.96
IUPAC Name(5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(Br)cc(Cl)c2OC)NC1=S
InChIInChI=1S/C14H14BrClN2O2S/c1-3-4-18-13(19)11(17-14(18)21)6-8-5-9(15)7-10(16)12(8)20-2/h5-7H,3-4H2,1-2H3,(H,17,21)/b11-6-
InChIKeyWWHKUZHWIHZPKS-WDZFZDKYSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.70
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6165176
5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 884257
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5214877
(5Z)-5-[(3-hydroxy-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 166435040
5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5062595
(5Z)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126085979
3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4523981
5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5051457
5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 3356335
3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one
CID 900308
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17465390
(5Z)-3-(4-chlorophenyl)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 171988358

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (CID 126098890) is (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(Br)cc(Cl)c2OC)NC1=S.
What is the InChIKey of (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WWHKUZHWIHZPKS-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H14BrClN2O2S/c1-3-4-18-13(19)11(17-14(18)21)6-8-5-9(15)7-10(16)12(8)20-2/h5-7H,3-4H2,1-2H3,(H,17,21)/b11-6-.
What are the key properties of (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 389.70 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126098890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).