[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

C22H18ClN3O6S — CID 46609077

IUPAC[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2csc(-c3cccc(Cl)c3)n2)NC(=O)NC1c1ccco1
InChIInChI=1S/C22H18ClN3O6S/c1-2-30-21(28)17-14(25-22(29)26-18(17)16-7-4-8-31-16)10-32-20(27)15-11-33-19(24-15)12-5-3-6-13(23)9-12/h3-9,11,18H,2,10H2,1H3,(H2,25,26,29)
InChIKeyNMPBWMVQSUMSKU-UHFFFAOYSA-N
MW487.92 g/mol
LogP4.08
Rot. Bonds7

About [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 46609077) has the molecular formula C22H18ClN3O6S and a molecular weight of 487.92 g/mol. Its IUPAC name is [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID46609077
Molecular FormulaC22H18ClN3O6S
Molecular Weight487.92 g/mol
Exact Mass487.06
IUPAC Name[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2csc(-c3cccc(Cl)c3)n2)NC(=O)NC1c1ccco1
InChIInChI=1S/C22H18ClN3O6S/c1-2-30-21(28)17-14(25-22(29)26-18(17)16-7-4-8-31-16)10-32-20(27)15-11-33-19(24-15)12-5-3-6-13(23)9-12/h3-9,11,18H,2,10H2,1H3,(H2,25,26,29)
InChIKeyNMPBWMVQSUMSKU-UHFFFAOYSA-N
XLogP4.08
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43015744
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate
CID 55730036
ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 60609249
ethyl 6-[(3-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55396998
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 55568683
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate
CID 46459635
ethyl (4R)-6-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27866583
ethyl 4-(furan-2-yl)-6-[(2-iodobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55401266
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate
CID 22108019
ethyl 6-[(2-cyclohexylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606970
ethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46697270

Frequently Asked Questions

What is the IUPAC name of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 46609077) is [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)C1=C(COC(=O)c2csc(-c3cccc(Cl)c3)n2)NC(=O)NC1c1ccco1.
What is the InChIKey of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is NMPBWMVQSUMSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O6S/c1-2-30-21(28)17-14(25-22(29)26-18(17)16-7-4-8-31-16)10-32-20(27)15-11-33-19(24-15)12-5-3-6-13(23)9-12/h3-9,11,18H,2,10H2,1H3,(H2,25,26,29).
What are the key properties of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 487.92 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46609077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).