ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate

C20H20N4O4S2 — CID 135473663

IUPACethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1sc(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)nc1C
InChIInChI=1S/C20H20N4O4S2/c1-3-28-18(27)10-15-12(2)21-20(30-15)24-17(26)11-29-19-22-14(9-16(25)23-19)13-7-5-4-6-8-13/h4-9H,3,10-11H2,1-2H3,(H,21,24,26)(H,22,23,25)
InChIKeyZTRFKCHUGZRBQI-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.04
Rot. Bonds8

About ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate

ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate (PubChem CID 135473663) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate
PubChem CID135473663
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Nameethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1sc(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)nc1C
InChIInChI=1S/C20H20N4O4S2/c1-3-28-18(27)10-15-12(2)21-20(30-15)24-17(26)11-29-19-22-14(9-16(25)23-19)13-7-5-4-6-8-13/h4-9H,3,10-11H2,1-2H3,(H,21,24,26)(H,22,23,25)
InChIKeyZTRFKCHUGZRBQI-UHFFFAOYSA-N
XLogP3.04
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
CID 135452298
ethyl 2-[2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
CID 3635146
ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
CID 135561440
ethyl 2-[2-[[2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
CID 135432377
N-(3-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135435927
methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135561455
N-(3-fluoro-4-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135963869
N-(4-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552414
N-(2,3-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135435482
2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135448826
N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135496922
N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135987755

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate (CID 135473663) is ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate is CCOC(=O)Cc1sc(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)nc1C.
What is the InChIKey of ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate?
The InChIKey is ZTRFKCHUGZRBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-3-28-18(27)10-15-12(2)21-20(30-15)24-17(26)11-29-19-22-14(9-16(25)23-19)13-7-5-4-6-8-13/h4-9H,3,10-11H2,1-2H3,(H,21,24,26)(H,22,23,25).
What are the key properties of ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate?
ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate has a molecular weight of 444.54 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 135473663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).