ethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

C11H10N2O4S — CID 10945362

IUPACethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)C=C(C=O)CS2
InChIInChI=1S/C11H10N2O4S/c1-2-17-10(16)8-3-12-11-13(9(8)15)4-7(5-14)6-18-11/h3-5H,2,6H2,1H3
InChIKeyGCDLWCPWENWSMH-UHFFFAOYSA-N
MW266.28 g/mol
LogP0.57
Rot. Bonds3

About ethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

ethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 10945362) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is ethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID10945362
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Nameethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)C=C(C=O)CS2
InChIInChI=1S/C11H10N2O4S/c1-2-17-10(16)8-3-12-11-13(9(8)15)4-7(5-14)6-18-11/h3-5H,2,6H2,1H3
InChIKeyGCDLWCPWENWSMH-UHFFFAOYSA-N
XLogP0.57
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4737233
ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
CID 15415707
ethyl 4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboxylate
CID 12778914
ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate
CID 18172499
ethyl 1-(2-amino-2-oxoethyl)-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748533
ethyl 4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 591709
ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 7454231
2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid
CID 85441304
ethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 177476049
ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22397189
ethyl 1-ethyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 172821533
ethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 154247854

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of ethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 10945362) is ethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for ethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for ethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCOC(=O)c1cnc2n(c1=O)C=C(C=O)CS2.
What is the InChIKey of ethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is GCDLWCPWENWSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-2-17-10(16)8-3-12-11-13(9(8)15)4-7(5-14)6-18-11/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
ethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 266.28 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-6-oxo-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 10945362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).