5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H15ClN2O3S — CID 2899216

IUPAC5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Cl
InChIInChI=1S/C20H15ClN2O3S/c1-2-10-26-17-9-8-13(12-16(17)21)11-15-18(24)22-20(27)23(19(15)25)14-6-4-3-5-7-14/h2-9,11-12H,1,10H2,(H,22,24,27)
InChIKeyASYJTUIXSJBTML-UHFFFAOYSA-N
MW398.87 g/mol
LogP3.74
Rot. Bonds5

About 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2899216) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2899216
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Cl
InChIInChI=1S/C20H15ClN2O3S/c1-2-10-26-17-9-8-13(12-16(17)21)11-15-18(24)22-20(27)23(19(15)25)14-6-4-3-5-7-14/h2-9,11-12H,1,10H2,(H,22,24,27)
InChIKeyASYJTUIXSJBTML-UHFFFAOYSA-N
XLogP3.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.74
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

(5E)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2284836
5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2889818
2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid
CID 2896960
2-[2-chloro-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126384298
2-[2-chloro-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126264080
5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90772523
2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2162027
(3Z)-3-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one
CID 126122117
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6216386
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2270971
5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91144259
2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 126276856

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2899216) is 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ASYJTUIXSJBTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c1-2-10-26-17-9-8-13(12-16(17)21)11-15-18(24)22-20(27)23(19(15)25)14-6-4-3-5-7-14/h2-9,11-12H,1,10H2,(H,22,24,27).
What are the key properties of 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 398.87 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2899216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).