ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate

C25H23ClN4O5S — CID 118683355

IUPACethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(Oc2ccc(Nc3cc(=O)n(CC)c(=O)n3Cc3ccc(Cl)cc3)cc2)s1
InChIInChI=1S/C25H23ClN4O5S/c1-3-29-22(31)13-21(30(25(29)33)15-16-5-7-17(26)8-6-16)28-18-9-11-19(12-10-18)35-24-27-14-20(36-24)23(32)34-4-2/h5-14,28H,3-4,15H2,1-2H3
InChIKeyPQXOZSYPZIESDL-UHFFFAOYSA-N
MW527.00 g/mol
LogP4.90
Rot. Bonds9

About ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate

ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate (PubChem CID 118683355) has the molecular formula C25H23ClN4O5S and a molecular weight of 527.00 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate
PubChem CID118683355
Molecular FormulaC25H23ClN4O5S
Molecular Weight527.00 g/mol
Exact Mass526.11
IUPAC Nameethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(Oc2ccc(Nc3cc(=O)n(CC)c(=O)n3Cc3ccc(Cl)cc3)cc2)s1
InChIInChI=1S/C25H23ClN4O5S/c1-3-29-22(31)13-21(30(25(29)33)15-16-5-7-17(26)8-6-16)28-18-9-11-19(12-10-18)35-24-27-14-20(36-24)23(32)34-4-2/h5-14,28H,3-4,15H2,1-2H3
InChIKeyPQXOZSYPZIESDL-UHFFFAOYSA-N
XLogP4.90
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate (CID 118683355) is ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(Oc2ccc(Nc3cc(=O)n(CC)c(=O)n3Cc3ccc(Cl)cc3)cc2)s1.
What is the InChIKey of ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate?
The InChIKey is PQXOZSYPZIESDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5S/c1-3-29-22(31)13-21(30(25(29)33)15-16-5-7-17(26)8-6-16)28-18-9-11-19(12-10-18)35-24-27-14-20(36-24)23(32)34-4-2/h5-14,28H,3-4,15H2,1-2H3.
What are the key properties of ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate?
ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate has a molecular weight of 527.00 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118683355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).