5-[2-[1-(2,3-dihydroxypropyl)-4-pyridinylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H23N3O4S — CID 101102357

IUPAC5-[2-[1-(2,3-dihydroxypropyl)-4-pyridinylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=CC=C2C=CN(CC(O)CO)C=C2)C(=O)N(CC)C1=S
InChIInChI=1S/C18H23N3O4S/c1-3-20-16(24)15(17(25)21(4-2)18(20)26)6-5-13-7-9-19(10-8-13)11-14(23)12-22/h5-10,14,22-23H,3-4,11-12H2,1-2H3
InChIKeyPQHYJHODTLVAAH-UHFFFAOYSA-N
MW377.47 g/mol
LogP0.53
Rot. Bonds6

About 5-[2-[1-(2,3-dihydroxypropyl)-4-pyridinylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[2-[1-(2,3-dihydroxypropyl)-4-pyridinylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 101102357) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 5-[2-[1-(2,3-dihydroxypropyl)-4-pyridinylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[2-[1-(2,3-dihydroxypropyl)-4-pyridinylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID101102357
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name5-[2-[1-(2,3-dihydroxypropyl)-4-pyridinylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=CC=C2C=CN(CC(O)CO)C=C2)C(=O)N(CC)C1=S
InChIInChI=1S/C18H23N3O4S/c1-3-20-16(24)15(17(25)21(4-2)18(20)26)6-5-13-7-9-19(10-8-13)11-14(23)12-22/h5-10,14,22-23H,3-4,11-12H2,1-2H3
InChIKeyPQHYJHODTLVAAH-UHFFFAOYSA-N
XLogP0.53
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(2,3-dihydroxypropyl)-4-pyridinylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[2-[1-(2,3-dihydroxypropyl)-4-pyridinylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 101102357) is 5-[2-[1-(2,3-dihydroxypropyl)-4-pyridinylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[2-[1-(2,3-dihydroxypropyl)-4-pyridinylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[2-[1-(2,3-dihydroxypropyl)-4-pyridinylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=CC=C2C=CN(CC(O)CO)C=C2)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[2-[1-(2,3-dihydroxypropyl)-4-pyridinylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PQHYJHODTLVAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-3-20-16(24)15(17(25)21(4-2)18(20)26)6-5-13-7-9-19(10-8-13)11-14(23)12-22/h5-10,14,22-23H,3-4,11-12H2,1-2H3.
What are the key properties of 5-[2-[1-(2,3-dihydroxypropyl)-4-pyridinylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[2-[1-(2,3-dihydroxypropyl)-4-pyridinylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 377.47 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(2,3-dihydroxypropyl)-4-pyridinylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 101102357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).