5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H17ClN2O3S — CID 91461313

IUPAC5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2ccccc2OCc2cccc(Cl)c2)C(=O)NC1=S
InChIInChI=1S/C21H17ClN2O3S/c1-2-10-24-20(26)17(19(25)23-21(24)28)12-15-7-3-4-9-18(15)27-13-14-6-5-8-16(22)11-14/h2-9,11-12H,1,10,13H2,(H,23,25,28)
InChIKeyPEGXPKUYATVHSI-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.73
Rot. Bonds6

About 5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91461313) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91461313
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2ccccc2OCc2cccc(Cl)c2)C(=O)NC1=S
InChIInChI=1S/C21H17ClN2O3S/c1-2-10-24-20(26)17(19(25)23-21(24)28)12-15-7-3-4-9-18(15)27-13-14-6-5-8-16(22)11-14/h2-9,11-12H,1,10,13H2,(H,23,25,28)
InChIKeyPEGXPKUYATVHSI-UHFFFAOYSA-N
XLogP3.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.73
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': '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-[(2-ethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879516
5-[(2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2840531
5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879730
5-[[2-(4-chlorophenyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90961079
5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124670241
(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124680442
5-[[2-(4-benzylpiperazin-1-yl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91050213
5-[(3-fluoro-2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91048579
5-chloro-3-[(2-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 4679336
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1358679
5-[(3-phenylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91030061

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91461313) is 5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2ccccc2OCc2cccc(Cl)c2)C(=O)NC1=S.
What is the InChIKey of 5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PEGXPKUYATVHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-2-10-24-20(26)17(19(25)23-21(24)28)12-15-7-3-4-9-18(15)27-13-14-6-5-8-16(22)11-14/h2-9,11-12H,1,10,13H2,(H,23,25,28).
What are the key properties of 5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 412.90 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91461313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).