ethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C15H17N5O6S2 — CID 3148863

IUPACethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSC2=NC(=O)C(NC(C)=O)C(=O)N2)nc1C
InChIInChI=1S/C15H17N5O6S2/c1-4-26-13(25)10-6(2)16-15(28-10)18-8(22)5-27-14-19-11(23)9(12(24)20-14)17-7(3)21/h9H,4-5H2,1-3H3,(H,17,21)(H,16,18,22)(H,19,20,23,24)
InChIKeyDAFHUMGXXUSGSY-UHFFFAOYSA-N
MW427.46 g/mol
LogP-0.18
Rot. Bonds6

About ethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3148863) has the molecular formula C15H17N5O6S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3148863
Molecular FormulaC15H17N5O6S2
Molecular Weight427.46 g/mol
Exact Mass427.06
IUPAC Nameethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSC2=NC(=O)C(NC(C)=O)C(=O)N2)nc1C
InChIInChI=1S/C15H17N5O6S2/c1-4-26-13(25)10-6(2)16-15(28-10)18-8(22)5-27-14-19-11(23)9(12(24)20-14)17-7(3)21/h9H,4-5H2,1-3H3,(H,17,21)(H,16,18,22)(H,19,20,23,24)
InChIKeyDAFHUMGXXUSGSY-UHFFFAOYSA-N
XLogP-0.18
TPSA155.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16764764
ethyl 4-methyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]-1,3-thiazole-5-carboxylate
CID 39773535
ethyl 4-methyl-2-[[2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 135667047
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 4-methyl-2-[[2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 6491392
ethyl 4-methyl-2-[[2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 135453695
ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19729612
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 4072445
ethyl 2-(hydrazinecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 86635202
ethyl 4-methyl-2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3186988
ethyl 2-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17263439
ethyl 4-methyl-2-[[2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
CID 7688151

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 3148863) is ethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSC2=NC(=O)C(NC(C)=O)C(=O)N2)nc1C.
What is the InChIKey of ethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DAFHUMGXXUSGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O6S2/c1-4-26-13(25)10-6(2)16-15(28-10)18-8(22)5-27-14-19-11(23)9(12(24)20-14)17-7(3)21/h9H,4-5H2,1-3H3,(H,17,21)(H,16,18,22)(H,19,20,23,24).
What are the key properties of ethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 427.46 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3148863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).