methyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate

C13H14N4O5S — CID 135404632

IUPACmethyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(/N=C/c2c(O)n(C)c(=O)n(C)c2=O)n1
InChIInChI=1S/C13H14N4O5S/c1-16-10(19)8(11(20)17(2)13(16)21)5-14-12-15-7(6-23-12)4-9(18)22-3/h5-6,19H,4H2,1-3H3/b14-5+
InChIKeyXTJFYDZSZQWWLW-LHHJGKSTSA-N
MW338.35 g/mol
LogP-0.29
Rot. Bonds4

About methyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate (PubChem CID 135404632) has the molecular formula C13H14N4O5S and a molecular weight of 338.35 g/mol. Its IUPAC name is methyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate
PubChem CID135404632
Molecular FormulaC13H14N4O5S
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Namemethyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(/N=C/c2c(O)n(C)c(=O)n(C)c2=O)n1
InChIInChI=1S/C13H14N4O5S/c1-16-10(19)8(11(20)17(2)13(16)21)5-14-12-15-7(6-23-12)4-9(18)22-3/h5-6,19H,4H2,1-3H3/b14-5+
InChIKeyXTJFYDZSZQWWLW-LHHJGKSTSA-N
XLogP-0.29
TPSA115.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate
CID 4832269
ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate
CID 135681106
6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4623736
6-hydroxy-1,3-dimethyl-5-[(4-phenyldiazenylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 137073260
6-hydroxy-5-[(4-methoxyphenyl)methyliminomethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4783672
5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 2288283
methyl 2-[2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 38985076
methyl 2-[2-[(2-methylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate
CID 61354731
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135439826
methyl 2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 43623058
methyl 2-[2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazol-4-yl]acetate
CID 83090537
methyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 90150801

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate (CID 135404632) is methyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(/N=C/c2c(O)n(C)c(=O)n(C)c2=O)n1.
What is the InChIKey of methyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is XTJFYDZSZQWWLW-LHHJGKSTSA-N. The full InChI is InChI=1S/C13H14N4O5S/c1-16-10(19)8(11(20)17(2)13(16)21)5-14-12-15-7(6-23-12)4-9(18)22-3/h5-6,19H,4H2,1-3H3/b14-5+.
What are the key properties of methyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 338.35 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 135404632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).