(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one

C18H14N2O3S — CID 10980664

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)NC(=S)N1Cc1ccccc1
InChIInChI=1S/C18H14N2O3S/c21-17-14(8-13-6-7-15-16(9-13)23-11-22-15)19-18(24)20(17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,24)/b14-8-
InChIKeyQAEOIFGUQIASGM-ZSOIEALJSA-N
MW338.39 g/mol
LogP2.67
Rot. Bonds3

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 10980664) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one
PubChem CID10980664
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)NC(=S)N1Cc1ccccc1
InChIInChI=1S/C18H14N2O3S/c21-17-14(8-13-6-7-15-16(9-13)23-11-22-15)19-18(24)20(17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,24)/b14-8-
InChIKeyQAEOIFGUQIASGM-ZSOIEALJSA-N
XLogP2.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one (CID 10980664) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C/c2ccc3c(c2)OCO3)NC(=S)N1Cc1ccccc1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QAEOIFGUQIASGM-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-17-14(8-13-6-7-15-16(9-13)23-11-22-15)19-18(24)20(17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,24)/b14-8-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 338.39 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 10980664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).