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

C25H24ClN5O5S — CID 130278632

IUPACethyl 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
SMILESCCOC(=O)c1sc(Oc2ccc(Nc3nc(=O)n(CC)c(=O)n3Cc3ccc(Cl)cc3)cc2)nc1C
InChIInChI=1S/C25H24ClN5O5S/c1-4-30-23(33)29-22(31(25(30)34)14-16-6-8-17(26)9-7-16)28-18-10-12-19(13-11-18)36-24-27-15(3)20(37-24)21(32)35-5-2/h6-13H,4-5,14H2,1-3H3,(H,28,29,33)
InChIKeyMBGQDQLAFATJTH-UHFFFAOYSA-N
MW542.02 g/mol
LogP4.60
Rot. Bonds9

About 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

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 (PubChem CID 130278632) has the molecular formula C25H24ClN5O5S and a molecular weight of 542.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID130278632
Molecular FormulaC25H24ClN5O5S
Molecular Weight542.02 g/mol
Exact Mass541.12
IUPAC Nameethyl 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
SMILESCCOC(=O)c1sc(Oc2ccc(Nc3nc(=O)n(CC)c(=O)n3Cc3ccc(Cl)cc3)cc2)nc1C
InChIInChI=1S/C25H24ClN5O5S/c1-4-30-23(33)29-22(31(25(30)34)14-16-6-8-17(26)9-7-16)28-18-10-12-19(13-11-18)36-24-27-15(3)20(37-24)21(32)35-5-2/h6-13H,4-5,14H2,1-3H3,(H,28,29,33)
InChIKeyMBGQDQLAFATJTH-UHFFFAOYSA-N
XLogP4.60
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.02
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylate
CID 130278430
N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]propanamide
CID 118945672
4-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
CID 130278392
6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid
CID 118945626
1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate
CID 161110975
N-[4-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]propanamide
CID 130279147
ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate
CID 118683355
5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile
CID 118945458
1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione
CID 159389633
methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578937
2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile
CID 118945710
6-[4-[[5-ethyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxamide
CID 118945736

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(Oc2ccc(Nc3nc(=O)n(CC)c(=O)n3Cc3ccc(Cl)cc3)cc2)nc1C.
What is the InChIKey of 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?
The InChIKey is MBGQDQLAFATJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O5S/c1-4-30-23(33)29-22(31(25(30)34)14-16-6-8-17(26)9-7-16)28-18-10-12-19(13-11-18)36-24-27-15(3)20(37-24)21(32)35-5-2/h6-13H,4-5,14H2,1-3H3,(H,28,29,33).
What are the key properties of 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?
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 has a molecular weight of 542.02 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130278632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).