(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H10BrClN2O3S — CID 5336168

IUPAC(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)ccc1O
InChIInChI=1S/C17H10BrClN2O3S/c18-10-1-6-14(22)9(7-10)8-13-15(23)20-17(25)21(16(13)24)12-4-2-11(19)3-5-12/h1-8,22H,(H,20,23,25)/b13-8+
InChIKeySDBVDVSOAGADHQ-MDWZMJQESA-N
MW437.70 g/mol
LogP3.64
Rot. Bonds2

About (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5336168) has the molecular formula C17H10BrClN2O3S and a molecular weight of 437.70 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5336168
Molecular FormulaC17H10BrClN2O3S
Molecular Weight437.70 g/mol
Exact Mass435.93
IUPAC Name(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)ccc1O
InChIInChI=1S/C17H10BrClN2O3S/c18-10-1-6-14(22)9(7-10)8-13-15(23)20-17(25)21(16(13)24)12-4-2-11(19)3-5-12/h1-8,22H,(H,20,23,25)/b13-8+
InChIKeySDBVDVSOAGADHQ-MDWZMJQESA-N
XLogP3.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.70
LogP ≤ 53.64
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': '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-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6615696
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6817176
5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6842816
(5Z)-1-(4-bromophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6034302
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861348
5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91563753
(5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 94845379
(5Z)-1-(3-bromophenyl)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5345892
1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91201701
5-[(4-bromo-3-fluorophenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91300131
3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-hydroxybenzoic acid
CID 91425651

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5336168) is (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)ccc1O.
What is the InChIKey of (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SDBVDVSOAGADHQ-MDWZMJQESA-N. The full InChI is InChI=1S/C17H10BrClN2O3S/c18-10-1-6-14(22)9(7-10)8-13-15(23)20-17(25)21(16(13)24)12-4-2-11(19)3-5-12/h1-8,22H,(H,20,23,25)/b13-8+.
What are the key properties of (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 437.70 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5336168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).