(5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione

C16H10BrClN2O3S — CID 126253089

IUPAC(5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cc(Br)cs2)C1=O
InChIInChI=1S/C16H10BrClN2O3S/c1-8-12(18)3-2-4-13(8)20-15(22)11(14(21)19-16(20)23)6-10-5-9(17)7-24-10/h2-7H,1H3,(H,19,21,23)/b11-6+
InChIKeyKXKASOFEZJGQIW-IZZDOVSWSA-N
MW425.69 g/mol
LogP4.14
Rot. Bonds2

About (5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126253089) has the molecular formula C16H10BrClN2O3S and a molecular weight of 425.69 g/mol. Its IUPAC name is (5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126253089
Molecular FormulaC16H10BrClN2O3S
Molecular Weight425.69 g/mol
Exact Mass423.93
IUPAC Name(5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cc(Br)cs2)C1=O
InChIInChI=1S/C16H10BrClN2O3S/c1-8-12(18)3-2-4-13(8)20-15(22)11(14(21)19-16(20)23)6-10-5-9(17)7-24-10/h2-7H,1H3,(H,19,21,23)/b11-6+
InChIKeyKXKASOFEZJGQIW-IZZDOVSWSA-N
XLogP4.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.69
LogP ≤ 54.14
H-Bond Donors ≤ 51
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'}

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Related Compounds

(5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126102791
5-[(4-bromothiophen-2-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 4876030
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126247656
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126107236
(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126245922
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126239650
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126251220
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126241993
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126256010
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126051833
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126235570
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126253729

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 126253089) is (5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cc(Br)cs2)C1=O.
What is the InChIKey of (5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KXKASOFEZJGQIW-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H10BrClN2O3S/c1-8-12(18)3-2-4-13(8)20-15(22)11(14(21)19-16(20)23)6-10-5-9(17)7-24-10/h2-7H,1H3,(H,19,21,23)/b11-6+.
What are the key properties of (5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 425.69 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126253089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).