[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate

C19H13ClN2O5S — CID 4616498

IUPAC[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C19H13ClN2O5S/c1-26-15-9-10(8-12-16(23)21-19(28)22-17(12)24)6-7-14(15)27-18(25)11-4-2-3-5-13(11)20/h2-9H,1H3,(H2,21,22,23,24,28)
InChIKeyHVZQBJYWUOJGQQ-UHFFFAOYSA-N
MW416.84 g/mol
LogP2.48
Rot. Bonds4

About [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate

[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate (PubChem CID 4616498) has the molecular formula C19H13ClN2O5S and a molecular weight of 416.84 g/mol. Its IUPAC name is [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
PubChem CID4616498
Molecular FormulaC19H13ClN2O5S
Molecular Weight416.84 g/mol
Exact Mass416.02
IUPAC Name[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C19H13ClN2O5S/c1-26-15-9-10(8-12-16(23)21-19(28)22-17(12)24)6-7-14(15)27-18(25)11-4-2-3-5-13(11)20/h2-9H,1H3,(H2,21,22,23,24,28)
InChIKeyHVZQBJYWUOJGQQ-UHFFFAOYSA-N
XLogP2.48
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] benzoate
CID 5191709
[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate
CID 19589061
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2267364
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 2894733
5-[[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 70684913
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 168599681
4-[[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1359895
[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 1295687
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1251615
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2179555
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate
CID 3686870
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 23102414

Frequently Asked Questions

What is the IUPAC name of [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate (CID 4616498) is [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate is COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate?
The InChIKey is HVZQBJYWUOJGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O5S/c1-26-15-9-10(8-12-16(23)21-19(28)22-17(12)24)6-7-14(15)27-18(25)11-4-2-3-5-13(11)20/h2-9H,1H3,(H2,21,22,23,24,28).
What are the key properties of [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate?
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate has a molecular weight of 416.84 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 4616498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).