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

C24H17ClN2O3S — CID 126245922

IUPAC(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccc(Sc3ccccc3)cc2)C1=O
InChIInChI=1S/C24H17ClN2O3S/c1-15-20(25)8-5-9-21(15)27-23(29)19(22(28)26-24(27)30)14-16-10-12-18(13-11-16)31-17-6-3-2-4-7-17/h2-14H,1H3,(H,26,28,30)/b19-14+
InChIKeyQAGXPKJKUNFTDD-XMHGGMMESA-N
MW448.93 g/mol
LogP5.47
Rot. Bonds4

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126245922) has the molecular formula C24H17ClN2O3S and a molecular weight of 448.93 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126245922
Molecular FormulaC24H17ClN2O3S
Molecular Weight448.93 g/mol
Exact Mass448.06
IUPAC Name(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccc(Sc3ccccc3)cc2)C1=O
InChIInChI=1S/C24H17ClN2O3S/c1-15-20(25)8-5-9-21(15)27-23(29)19(22(28)26-24(27)30)14-16-10-12-18(13-11-16)31-17-6-3-2-4-7-17/h2-14H,1H3,(H,26,28,30)/b19-14+
InChIKeyQAGXPKJKUNFTDD-XMHGGMMESA-N
XLogP5.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.47
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)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126230070
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2187345
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126253729
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126253454
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 154574310
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126253089
(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126073949
(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-(2,3-dichlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1304752
[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126071458
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126249449
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055986

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126245922) is (5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccc(Sc3ccccc3)cc2)C1=O.
What is the InChIKey of (5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QAGXPKJKUNFTDD-XMHGGMMESA-N. The full InChI is InChI=1S/C24H17ClN2O3S/c1-15-20(25)8-5-9-21(15)27-23(29)19(22(28)26-24(27)30)14-16-10-12-18(13-11-16)31-17-6-3-2-4-7-17/h2-14H,1H3,(H,26,28,30)/b19-14+.
What are the key properties of (5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 448.93 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126245922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).