1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C18H22N2O4S — CID 2790040

IUPAC1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCCCOc1ccc(C=C2C(=O)NC(=S)N2C(C)=O)cc1OC
InChIInChI=1S/C18H22N2O4S/c1-4-5-6-9-24-15-8-7-13(11-16(15)23-3)10-14-17(22)19-18(25)20(14)12(2)21/h7-8,10-11H,4-6,9H2,1-3H3,(H,19,22,25)
InChIKeyFBIRQYZBICUQIP-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.87
Rot. Bonds7

About 1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2790040) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2790040
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCCCOc1ccc(C=C2C(=O)NC(=S)N2C(C)=O)cc1OC
InChIInChI=1S/C18H22N2O4S/c1-4-5-6-9-24-15-8-7-13(11-16(15)23-3)10-14-17(22)19-18(25)20(14)12(2)21/h7-8,10-11H,4-6,9H2,1-3H3,(H,19,22,25)
InChIKeyFBIRQYZBICUQIP-UHFFFAOYSA-N
XLogP2.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5335957
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126414957
N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 19171842
2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054037
1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4667276
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
4-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199014
methyl 3-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19172698
4-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199011
2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789887
(5E)-1-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 10157711
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2790040) is 1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCCCCOc1ccc(C=C2C(=O)NC(=S)N2C(C)=O)cc1OC.
What is the InChIKey of 1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FBIRQYZBICUQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-4-5-6-9-24-15-8-7-13(11-16(15)23-3)10-14-17(22)19-18(25)20(14)12(2)21/h7-8,10-11H,4-6,9H2,1-3H3,(H,19,22,25).
What are the key properties of 1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 362.45 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2790040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).