(5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

C16H11ClN4O3S — CID 1344634

IUPAC(5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCSc1ncc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cn1
InChIInChI=1S/C16H11ClN4O3S/c1-25-15-18-7-9(8-19-15)6-10-13(22)20-16(24)21(14(10)23)12-5-3-2-4-11(12)17/h2-8H,1H3,(H,20,22,24)/b10-6+
InChIKeyAFDIDPRWCGUIPX-UXBLZVDNSA-N
MW374.81 g/mol
LogP2.52
Rot. Bonds3

About (5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1344634) has the molecular formula C16H11ClN4O3S and a molecular weight of 374.81 g/mol. Its IUPAC name is (5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1344634
Molecular FormulaC16H11ClN4O3S
Molecular Weight374.81 g/mol
Exact Mass374.02
IUPAC Name(5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCSc1ncc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cn1
InChIInChI=1S/C16H11ClN4O3S/c1-25-15-18-7-9(8-19-15)6-10-13(22)20-16(24)21(14(10)23)12-5-3-2-4-11(12)17/h2-8H,1H3,(H,20,22,24)/b10-6+
InChIKeyAFDIDPRWCGUIPX-UXBLZVDNSA-N
XLogP2.52
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 52.52
H-Bond Donors ≤ 51
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'}

Analyze (5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126060353
(5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126050715
(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126048410
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2274164
5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2849948
1-(2-chlorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3928300
(5E)-1-(2-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341958
(5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126066804
2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126048322
(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126245922
1-(2-chlorophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1348415
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 1336989

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1344634) is (5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is CSc1ncc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cn1.
What is the InChIKey of (5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is AFDIDPRWCGUIPX-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H11ClN4O3S/c1-25-15-18-7-9(8-19-15)6-10-13(22)20-16(24)21(14(10)23)12-5-3-2-4-11(12)17/h2-8H,1H3,(H,20,22,24)/b10-6+.
What are the key properties of (5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 374.81 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1344634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).