(5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one

C17H20N2O4S — CID 99899328

IUPAC(5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)N(C)C1=S
InChIInChI=1S/C17H20N2O4S/c1-6-7-19-16(20)12(18(2)17(19)24)8-11-9-13(21-3)15(23-5)14(10-11)22-4/h6,8-10H,1,7H2,2-5H3/b12-8+
InChIKeyLOBHCCYZFUTULB-XYOKQWHBSA-N
MW348.42 g/mol
LogP2.30
Rot. Bonds6

About (5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one

(5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one (PubChem CID 99899328) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name(5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
PubChem CID99899328
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)N(C)C1=S
InChIInChI=1S/C17H20N2O4S/c1-6-7-19-16(20)12(18(2)17(19)24)8-11-9-13(21-3)15(23-5)14(10-11)22-4/h6,8-10H,1,7H2,2-5H3/b12-8+
InChIKeyLOBHCCYZFUTULB-XYOKQWHBSA-N
XLogP2.30
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126039188
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126036638
(5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 839156
(5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 2538264
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126037191
5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 3407332
2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 126037061
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357247
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2933413
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2180925
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126044102
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1210184

Frequently Asked Questions

What is the IUPAC name of (5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one?
The IUPAC name of (5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one (CID 99899328) is (5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one.
What is the SMILES notation for (5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one?
The canonical SMILES for (5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one is C=CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)N(C)C1=S.
What is the InChIKey of (5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one?
The InChIKey is LOBHCCYZFUTULB-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-6-7-19-16(20)12(18(2)17(19)24)8-11-9-13(21-3)15(23-5)14(10-11)22-4/h6,8-10H,1,7H2,2-5H3/b12-8+.
What are the key properties of (5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one?
(5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one has a molecular weight of 348.42 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one is sourced from PubChem (CID 99899328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).