2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid

C24H19ClN4O6S — CID 118683364

IUPAC2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid
SMILESCCOC(=O)c1cnc(Nc2ccc(Oc3ncc(C(=O)O)s3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H19ClN4O6S/c1-2-34-22(33)18-11-26-23(29(20(18)30)13-14-3-5-15(25)6-4-14)28-16-7-9-17(10-8-16)35-24-27-12-19(36-24)21(31)32/h3-12H,2,13H2,1H3,(H,26,28)(H,31,32)
InChIKeyYZTRBNHAHJJQRJ-UHFFFAOYSA-N
MW526.96 g/mol
LogP4.81
Rot. Bonds9

About 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid

2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid (PubChem CID 118683364) has the molecular formula C24H19ClN4O6S and a molecular weight of 526.96 g/mol. Its IUPAC name is 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid
PubChem CID118683364
Molecular FormulaC24H19ClN4O6S
Molecular Weight526.96 g/mol
Exact Mass526.07
IUPAC Name2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid
SMILESCCOC(=O)c1cnc(Nc2ccc(Oc3ncc(C(=O)O)s3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H19ClN4O6S/c1-2-34-22(33)18-11-26-23(29(20(18)30)13-14-3-5-15(25)6-4-14)28-16-7-9-17(10-8-16)35-24-27-12-19(36-24)21(31)32/h3-12H,2,13H2,1H3,(H,26,28)(H,31,32)
InChIKeyYZTRBNHAHJJQRJ-UHFFFAOYSA-N
XLogP4.81
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.96
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate
CID 118683355
2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid
CID 134823065
ethyl 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-4-methyl-1,3-thiazole-5-carboxylate
CID 130278632
1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N,N-dimethyl-6-oxopyrimidine-5-carboxamide
CID 118683387
5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid
CID 146875252
6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
CID 159902244
4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
CID 118685869
ethyl 4-[4-[(4-chlorophenyl)methoxy]anilino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258349
methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate
CID 160775736
3-[(4-chlorophenyl)methyl]-5-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one
CID 158038231
methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578937
methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate
CID 158923190

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid (CID 118683364) is 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid is CCOC(=O)c1cnc(Nc2ccc(Oc3ncc(C(=O)O)s3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid?
The InChIKey is YZTRBNHAHJJQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O6S/c1-2-34-22(33)18-11-26-23(29(20(18)30)13-14-3-5-15(25)6-4-14)28-16-7-9-17(10-8-16)35-24-27-12-19(36-24)21(31)32/h3-12H,2,13H2,1H3,(H,26,28)(H,31,32).
What are the key properties of 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid?
2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid has a molecular weight of 526.96 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 118683364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).