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

C19H14N2O4S — CID 1339887

IUPAC[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C19H14N2O4S/c1-11-6-8-12(9-7-11)18(24)25-15-5-3-2-4-13(15)10-14-16(22)20-19(26)21-17(14)23/h2-10H,1H3,(H2,20,21,22,23,26)
InChIKeyFGHBNAGMOVJZCP-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.13
Rot. Bonds3

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

[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate (PubChem CID 1339887) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is [2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate
PubChem CID1339887
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Name[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C19H14N2O4S/c1-11-6-8-12(9-7-11)18(24)25-15-5-3-2-4-13(15)10-14-16(22)20-19(26)21-17(14)23/h2-10H,1H3,(H2,20,21,22,23,26)
InChIKeyFGHBNAGMOVJZCP-UHFFFAOYSA-N
XLogP2.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate (CID 1339887) is [2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccccc2C=C2C(=O)NC(=S)NC2=O)cc1.
What is the InChIKey of [2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate?
The InChIKey is FGHBNAGMOVJZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4S/c1-11-6-8-12(9-7-11)18(24)25-15-5-3-2-4-13(15)10-14-16(22)20-19(26)21-17(14)23/h2-10H,1H3,(H2,20,21,22,23,26).
What are the key properties of [2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate?
[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate has a molecular weight of 366.40 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 1339887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).