ethyl 6-(benzoylcarbamoylamino)-2-methyl-4-sulfanylidene-1,3-oxazine-5-carboxylate

C16H15N3O5S — CID 10594735

IUPACethyl 6-(benzoylcarbamoylamino)-2-methyl-4-sulfanylidene-1,3-oxazine-5-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NC(=O)c2ccccc2)oc(C)nc1=S
InChIInChI=1S/C16H15N3O5S/c1-3-23-15(21)11-13(24-9(2)17-14(11)25)19-16(22)18-12(20)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H2,18,19,20,22)
InChIKeyWQNNXTCGVPZRGB-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.85
Rot. Bonds4

About ethyl 6-(benzoylcarbamoylamino)-2-methyl-4-sulfanylidene-1,3-oxazine-5-carboxylate

ethyl 6-(benzoylcarbamoylamino)-2-methyl-4-sulfanylidene-1,3-oxazine-5-carboxylate (PubChem CID 10594735) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is ethyl 6-(benzoylcarbamoylamino)-2-methyl-4-sulfanylidene-1,3-oxazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(benzoylcarbamoylamino)-2-methyl-4-sulfanylidene-1,3-oxazine-5-carboxylate
PubChem CID10594735
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Nameethyl 6-(benzoylcarbamoylamino)-2-methyl-4-sulfanylidene-1,3-oxazine-5-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NC(=O)c2ccccc2)oc(C)nc1=S
InChIInChI=1S/C16H15N3O5S/c1-3-23-15(21)11-13(24-9(2)17-14(11)25)19-16(22)18-12(20)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H2,18,19,20,22)
InChIKeyWQNNXTCGVPZRGB-UHFFFAOYSA-N
XLogP2.85
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-benzamido-4,5-diphenylfuran-3-carboxylate
CID 126122147
ethyl 5-[(2-chloro-6-fluorobenzoyl)carbamoylamino]-2-methyl-1,3-oxazole-4-carboxylate
CID 15582695
ethyl 4-acetyl-2-[(2-benzamidoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763529
ethyl 4-benzamido-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 1035315
diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate
CID 86070957
ethyl 1-(benzoylcarbamoylamino)-3-methylbenzimidazol-3-ium-2-carboxylate
CID 10937432
ethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108757090
N-[(4-ethoxyphenyl)carbamoyl]benzamide
CID 2986057
diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate
CID 108739525
diethyl 2-methyl-5-[(3-methylbenzoyl)amino]furan-3,4-dicarboxylate
CID 108739398
CID 158970570
CID 158970570
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(benzoylcarbamoylamino)-2-methyl-4-sulfanylidene-1,3-oxazine-5-carboxylate?
The IUPAC name of ethyl 6-(benzoylcarbamoylamino)-2-methyl-4-sulfanylidene-1,3-oxazine-5-carboxylate (CID 10594735) is ethyl 6-(benzoylcarbamoylamino)-2-methyl-4-sulfanylidene-1,3-oxazine-5-carboxylate.
What is the SMILES notation for ethyl 6-(benzoylcarbamoylamino)-2-methyl-4-sulfanylidene-1,3-oxazine-5-carboxylate?
The canonical SMILES for ethyl 6-(benzoylcarbamoylamino)-2-methyl-4-sulfanylidene-1,3-oxazine-5-carboxylate is CCOC(=O)c1c(NC(=O)NC(=O)c2ccccc2)oc(C)nc1=S.
What is the InChIKey of ethyl 6-(benzoylcarbamoylamino)-2-methyl-4-sulfanylidene-1,3-oxazine-5-carboxylate?
The InChIKey is WQNNXTCGVPZRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-3-23-15(21)11-13(24-9(2)17-14(11)25)19-16(22)18-12(20)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H2,18,19,20,22).
What are the key properties of ethyl 6-(benzoylcarbamoylamino)-2-methyl-4-sulfanylidene-1,3-oxazine-5-carboxylate?
ethyl 6-(benzoylcarbamoylamino)-2-methyl-4-sulfanylidene-1,3-oxazine-5-carboxylate has a molecular weight of 361.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(benzoylcarbamoylamino)-2-methyl-4-sulfanylidene-1,3-oxazine-5-carboxylate is sourced from PubChem (CID 10594735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).