(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C16H19N3O3S — CID 5469468

IUPAC(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2\NC(=S)N(CN3CCOCC3)C2=O)cc1
InChIInChI=1S/C16H19N3O3S/c1-21-13-4-2-12(3-5-13)10-14-15(20)19(16(23)17-14)11-18-6-8-22-9-7-18/h2-5,10H,6-9,11H2,1H3,(H,17,23)/b14-10-
InChIKeyMRLIMXYBVBQMIY-UVTDQMKNSA-N
MW333.41 g/mol
LogP1.04
Rot. Bonds4

About (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 5469468) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID5469468
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2\NC(=S)N(CN3CCOCC3)C2=O)cc1
InChIInChI=1S/C16H19N3O3S/c1-21-13-4-2-12(3-5-13)10-14-15(20)19(16(23)17-14)11-18-6-8-22-9-7-18/h2-5,10H,6-9,11H2,1H3,(H,17,23)/b14-10-
InChIKeyMRLIMXYBVBQMIY-UVTDQMKNSA-N
XLogP1.04
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 5469468) is (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2\NC(=S)N(CN3CCOCC3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MRLIMXYBVBQMIY-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-21-13-4-2-12(3-5-13)10-14-15(20)19(16(23)17-14)11-18-6-8-22-9-7-18/h2-5,10H,6-9,11H2,1H3,(H,17,23)/b14-10-.
What are the key properties of (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 333.41 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5469468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).