1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione

C16H13N3O3S — CID 39973884

IUPAC1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2csc(-c3ccccc3)n2)C(=O)N(C)C1=O
InChIInChI=1S/C16H13N3O3S/c1-18-14(20)12(15(21)19(2)16(18)22)8-11-9-23-13(17-11)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyUDUZTWHWDZXGSE-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.24
Rot. Bonds2

About 1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 39973884) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID39973884
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2csc(-c3ccccc3)n2)C(=O)N(C)C1=O
InChIInChI=1S/C16H13N3O3S/c1-18-14(20)12(15(21)19(2)16(18)22)8-11-9-23-13(17-11)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyUDUZTWHWDZXGSE-UHFFFAOYSA-N
XLogP2.24
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 39973884) is 1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2csc(-c3ccccc3)n2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is UDUZTWHWDZXGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-18-14(20)12(15(21)19(2)16(18)22)8-11-9-23-13(17-11)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of 1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 327.37 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 39973884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).