(5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C18H18ClN3O2S — CID 21209192

IUPAC(5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(-n2c(C)cc(/C=C3/NC(=S)NC3=O)c2C)cc1Cl
InChIInChI=1S/C18H18ClN3O2S/c1-4-24-16-6-5-13(9-14(16)19)22-10(2)7-12(11(22)3)8-15-17(23)21-18(25)20-15/h5-9H,4H2,1-3H3,(H2,20,21,23,25)/b15-8+
InChIKeyFSCHHMMHVWTONI-OVCLIPMQSA-N
MW375.88 g/mol
LogP3.49
Rot. Bonds4

About (5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 21209192) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is (5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID21209192
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name(5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(-n2c(C)cc(/C=C3/NC(=S)NC3=O)c2C)cc1Cl
InChIInChI=1S/C18H18ClN3O2S/c1-4-24-16-6-5-13(9-14(16)19)22-10(2)7-12(11(22)3)8-15-17(23)21-18(25)20-15/h5-9H,4H2,1-3H3,(H2,20,21,23,25)/b15-8+
InChIKeyFSCHHMMHVWTONI-OVCLIPMQSA-N
XLogP3.49
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', '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-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 793193
5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3251261
(5E)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 696463
ethyl 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1109676
(5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126241031
5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 2883536
ethyl 3-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1207476
(5E)-1-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126193450
(5Z)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 6248542
5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126003408
(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126131187
1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 69275411

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 21209192) is (5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(-n2c(C)cc(/C=C3/NC(=S)NC3=O)c2C)cc1Cl.
What is the InChIKey of (5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FSCHHMMHVWTONI-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-4-24-16-6-5-13(9-14(16)19)22-10(2)7-12(11(22)3)8-15-17(23)21-18(25)20-15/h5-9H,4H2,1-3H3,(H2,20,21,23,25)/b15-8+.
What are the key properties of (5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 375.88 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 21209192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).