(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C18H20ClN3OS — CID 50866870

IUPAC(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1c2cc(Cl)c(/C=C3\NC(=S)NC3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C18H20ClN3OS/c1-5-22-15-8-13(19)11(7-14-16(23)21-17(24)20-14)6-12(15)10(2)9-18(22,3)4/h6-9H,5H2,1-4H3,(H2,20,21,23,24)/b14-7-
InChIKeyMRNRCCTUSVDCHD-AUWJEWJLSA-N
MW361.90 g/mol
LogP3.71
Rot. Bonds2

About (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 50866870) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID50866870
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC Name(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1c2cc(Cl)c(/C=C3\NC(=S)NC3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C18H20ClN3OS/c1-5-22-15-8-13(19)11(7-14-16(23)21-17(24)20-14)6-12(15)10(2)9-18(22,3)4/h6-9H,5H2,1-4H3,(H2,20,21,23,24)/b14-7-
InChIKeyMRNRCCTUSVDCHD-AUWJEWJLSA-N
XLogP3.71
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]imidazolidine-2,4-dione
CID 50866877
5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50865137
(5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 50867119
(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50866814
5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50868900
(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 50867211
5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 50868909
(5Z)-3-butan-2-yl-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50867048
(5E)-3-[(4-chlorophenyl)methyl]-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione
CID 50869158
(5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50866708
(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50869155
1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(2-methylphenyl)methanimine
CID 50867062

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 50866870) is (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1c2cc(Cl)c(/C=C3\NC(=S)NC3=O)cc2C(C)=CC1(C)C.
What is the InChIKey of (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MRNRCCTUSVDCHD-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H20ClN3OS/c1-5-22-15-8-13(19)11(7-14-16(23)21-17(24)20-14)6-12(15)10(2)9-18(22,3)4/h6-9H,5H2,1-4H3,(H2,20,21,23,24)/b14-7-.
What are the key properties of (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 361.90 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 50866870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).