O-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate

C23H30N4O4S2 — CID 91553499

IUPACO-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate
SMILESCCOC(=S)N1CCN(CCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1
InChIInChI=1S/C23H30N4O4S2/c1-4-30-22(33)25-12-10-24(11-13-25)8-5-9-26-21(32)27(20(29)23(26,2)3)17-6-7-18-16(14-17)15-31-19(18)28/h6-7,14H,4-5,8-13,15H2,1-3H3
InChIKeyWTTWZOBGJRBRCM-UHFFFAOYSA-N
MW490.65 g/mol
LogP2.40
Rot. Bonds6

About O-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate

O-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate (PubChem CID 91553499) has the molecular formula C23H30N4O4S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is O-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate.

Molecular Properties

Compound NameO-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate
PubChem CID91553499
Molecular FormulaC23H30N4O4S2
Molecular Weight490.65 g/mol
Exact Mass490.17
IUPAC NameO-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate
SMILESCCOC(=S)N1CCN(CCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1
InChIInChI=1S/C23H30N4O4S2/c1-4-30-22(33)25-12-10-24(11-13-25)8-5-9-26-21(32)27(20(29)23(26,2)3)17-6-7-18-16(14-17)15-31-19(18)28/h6-7,14H,4-5,8-13,15H2,1-3H3
InChIKeyWTTWZOBGJRBRCM-UHFFFAOYSA-N
XLogP2.40
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate?
The IUPAC name of O-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate (CID 91553499) is O-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate.
What is the SMILES notation for O-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate?
The canonical SMILES for O-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate is CCOC(=S)N1CCN(CCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1.
What is the InChIKey of O-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate?
The InChIKey is WTTWZOBGJRBRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S2/c1-4-30-22(33)25-12-10-24(11-13-25)8-5-9-26-21(32)27(20(29)23(26,2)3)17-6-7-18-16(14-17)15-31-19(18)28/h6-7,14H,4-5,8-13,15H2,1-3H3.
What are the key properties of O-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate?
O-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate has a molecular weight of 490.65 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate is sourced from PubChem (CID 91553499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).