1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H17N3O3S2 — CID 168735521

IUPAC1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2nc3oc(-c4ccccc4)cc3s2)C(=O)N(CC)C1=S
InChIInChI=1S/C20H17N3O3S2/c1-3-22-18(24)13(19(25)23(4-2)20(22)27)10-16-21-17-15(28-16)11-14(26-17)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3
InChIKeyHYUXZAHBPKLSSK-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.94
Rot. Bonds4

About 1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 168735521) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID168735521
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2nc3oc(-c4ccccc4)cc3s2)C(=O)N(CC)C1=S
InChIInChI=1S/C20H17N3O3S2/c1-3-22-18(24)13(19(25)23(4-2)20(22)27)10-16-21-17-15(28-16)11-14(26-17)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3
InChIKeyHYUXZAHBPKLSSK-UHFFFAOYSA-N
XLogP3.94
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
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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Related Compounds

5-[[5-[(2,6-diphenylpyran-4-ylidene)methyl]-1,3-thiazol-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 102454301
1,3-diethyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 71966954
5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90666828
6-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione
CID 168735762
(5Z)-3-ethyl-5-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 59150822
(5E)-5-[(4-ethyl-2-phenylfuro[3,2-b]pyrrol-5-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 146554609
5-[[5-[4-(diethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 132532762
(5E)-3-ethyl-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2187903
(5Z)-5-[[5-(4-cyanophenyl)-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 170175404
4-[5-[(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1227038
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylideneimidazolidin-4-one
CID 1334526
2-[(5-phenylthieno[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dithione
CID 168736175

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 168735521) is 1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2nc3oc(-c4ccccc4)cc3s2)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HYUXZAHBPKLSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-3-22-18(24)13(19(25)23(4-2)20(22)27)10-16-21-17-15(28-16)11-14(26-17)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3.
What are the key properties of 1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 411.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[(5-phenylfuro[2,3-d][1,3]thiazol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 168735521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).