(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H10Cl2N2O3S — CID 124673811

IUPAC(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2O)C(=O)NC1=S
InChIInChI=1S/C14H10Cl2N2O3S/c1-2-3-18-13(21)9(12(20)17-14(18)22)5-7-4-8(15)6-10(16)11(7)19/h2,4-6,19H,1,3H2,(H,17,20,22)/b9-5+
InChIKeyQHLAVRAFKGVZDZ-WEVVVXLNSA-N
MW357.22 g/mol
LogP2.51
Rot. Bonds3

About (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124673811) has the molecular formula C14H10Cl2N2O3S and a molecular weight of 357.22 g/mol. Its IUPAC name is (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID124673811
Molecular FormulaC14H10Cl2N2O3S
Molecular Weight357.22 g/mol
Exact Mass355.98
IUPAC Name(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2O)C(=O)NC1=S
InChIInChI=1S/C14H10Cl2N2O3S/c1-2-3-18-13(21)9(12(20)17-14(18)22)5-7-4-8(15)6-10(16)11(7)19/h2,4-6,19H,1,3H2,(H,17,20,22)/b9-5+
InChIKeyQHLAVRAFKGVZDZ-WEVVVXLNSA-N
XLogP2.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(3,5-Dichloro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 118706060
5-(3-chloro-4-hydroxybenzylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 5349088
5-[(3,5-Dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione
CID 5345216
1-allyl-5-(3,5-dichloro-4-hydroxybenzylidene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 5345515
(5E)-5-(3,5-dichloro-4-hydroxybenzylidene)-1-methylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 5345106
1-allyl-5-(5-bromo-3-chloro-2-hydroxybenzylidene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 5345385
5-(5-chloro-2-hydroxybenzylidene)-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 5345452
5-(5-chloro-2-hydroxybenzylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 5345574
5-[(3,5-Dichloro-4-hydroxyphenyl)methylene]-1,3-dimethyl-2-thioxo-1,3-dihydrop yrimidine-4,6-dione
CID 5349984
5-(3,5-dichloro-2-hydroxybenzylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 5662005
(5E)-5-(3,5-dichloro-4-hydroxybenzylidene)-1-(prop-2-en-1-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 5655031
5-[(3,5-Dichloro-2-hydroxyphenyl)methylene]-1,3-dihydropyrimidine-2,4,6-trione
CID 6298196

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124673811) is (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2O)C(=O)NC1=S.
What is the InChIKey of (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QHLAVRAFKGVZDZ-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H10Cl2N2O3S/c1-2-3-18-13(21)9(12(20)17-14(18)22)5-7-4-8(15)6-10(16)11(7)19/h2,4-6,19H,1,3H2,(H,17,20,22)/b9-5+.
What are the key properties of (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 357.22 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124673811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).