[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate

C21H18ClN3O6S — CID 55370578

IUPAC[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
SMILESO=C(COC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)NCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H18ClN3O6S/c22-16-4-1-14(2-5-16)18-7-6-17(31-18)11-23-20(26)13-30-21(27)15-3-8-19-24-32(28,29)10-9-25(19)12-15/h1-8,12H,9-11,13H2,(H,23,26)
InChIKeyGABVNZKDIMIMRF-UHFFFAOYSA-N
MW475.91 g/mol
LogP2.26
Rot. Bonds6

About [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate

[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate (PubChem CID 55370578) has the molecular formula C21H18ClN3O6S and a molecular weight of 475.91 g/mol. Its IUPAC name is [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate.

Molecular Properties

Compound Name[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
PubChem CID55370578
Molecular FormulaC21H18ClN3O6S
Molecular Weight475.91 g/mol
Exact Mass475.06
IUPAC Name[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
SMILESO=C(COC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)NCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H18ClN3O6S/c22-16-4-1-14(2-5-16)18-7-6-17(31-18)11-23-20(26)13-30-21(27)15-3-8-19-24-32(28,29)10-9-25(19)12-15/h1-8,12H,9-11,13H2,(H,23,26)
InChIKeyGABVNZKDIMIMRF-UHFFFAOYSA-N
XLogP2.26
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate with MolForge

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Related Compounds

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
CID 55371145
[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] furan-3-carboxylate
CID 26985367
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 42379034
prop-2-enyl 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
CID 47110644
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
CID 55371151
[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 39808228
[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
CID 55540936
[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55366521
2-(4-chloro-3,5-dimethylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]acetamide
CID 54859110
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
CID 55374892
[2-(4-chlorophenyl)pyrrolidin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone
CID 43059308
4-(4-acetylpiperazin-1-yl)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4-oxobutanamide
CID 9480365

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate?
The IUPAC name of [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate (CID 55370578) is [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate.
What is the SMILES notation for [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate?
The canonical SMILES for [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate is O=C(COC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)NCc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate?
The InChIKey is GABVNZKDIMIMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6S/c22-16-4-1-14(2-5-16)18-7-6-17(31-18)11-23-20(26)13-30-21(27)15-3-8-19-24-32(28,29)10-9-25(19)12-15/h1-8,12H,9-11,13H2,(H,23,26).
What are the key properties of [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate?
[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate has a molecular weight of 475.91 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate is sourced from PubChem (CID 55370578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).