[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C26H27N5O6S — CID 24816716

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCOCCN(C(=O)COC(=O)CCc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H27N5O6S/c1-36-14-13-30(23-24(27)31(26(35)29-25(23)34)15-17-7-3-2-4-8-17)21(32)16-37-22(33)12-11-20-28-18-9-5-6-10-19(18)38-20/h2-10H,11-16,27H2,1H3,(H,29,34,35)
InChIKeyAXKQWQATKJGEJG-UHFFFAOYSA-N
MW537.60 g/mol
LogP1.93
Rot. Bonds11

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 24816716) has the molecular formula C26H27N5O6S and a molecular weight of 537.60 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID24816716
Molecular FormulaC26H27N5O6S
Molecular Weight537.60 g/mol
Exact Mass537.17
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCOCCN(C(=O)COC(=O)CCc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H27N5O6S/c1-36-14-13-30(23-24(27)31(26(35)29-25(23)34)15-17-7-3-2-4-8-17)21(32)16-37-22(33)12-11-20-28-18-9-5-6-10-19(18)38-20/h2-10H,11-16,27H2,1H3,(H,29,34,35)
InChIKeyAXKQWQATKJGEJG-UHFFFAOYSA-N
XLogP1.93
TPSA149.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 24816716) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is COCCN(C(=O)COC(=O)CCc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is AXKQWQATKJGEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O6S/c1-36-14-13-30(23-24(27)31(26(35)29-25(23)34)15-17-7-3-2-4-8-17)21(32)16-37-22(33)12-11-20-28-18-9-5-6-10-19(18)38-20/h2-10H,11-16,27H2,1H3,(H,29,34,35).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 537.60 g/mol, XLogP of 1.93, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 24816716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).