2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid

C23H24N4O4S — CID 67502399

IUPAC2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid
SMILESCCCCC(C(=O)O)n1c(=O)c2cnccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIInChI=1S/C23H24N4O4S/c1-4-5-6-18(22(29)30)27-21(28)15-11-24-8-7-17(15)26(23(27)31)12-16-20-14(3)9-13(2)10-19(20)32-25-16/h7-11,18H,4-6,12H2,1-3H3,(H,29,30)
InChIKeyPQTKWSBVWLMSOF-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.65
Rot. Bonds7

About 2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid

2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid (PubChem CID 67502399) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid
PubChem CID67502399
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid
SMILESCCCCC(C(=O)O)n1c(=O)c2cnccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIInChI=1S/C23H24N4O4S/c1-4-5-6-18(22(29)30)27-21(28)15-11-24-8-7-17(15)26(23(27)31)12-16-20-14(3)9-13(2)10-19(20)32-25-16/h7-11,18H,4-6,12H2,1-3H3,(H,29,30)
InChIKeyPQTKWSBVWLMSOF-UHFFFAOYSA-N
XLogP3.65
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid?
The IUPAC name of 2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid (CID 67502399) is 2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid.
What is the SMILES notation for 2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid?
The canonical SMILES for 2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid is CCCCC(C(=O)O)n1c(=O)c2cnccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O.
What is the InChIKey of 2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid?
The InChIKey is PQTKWSBVWLMSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-4-5-6-18(22(29)30)27-21(28)15-11-24-8-7-17(15)26(23(27)31)12-16-20-14(3)9-13(2)10-19(20)32-25-16/h7-11,18H,4-6,12H2,1-3H3,(H,29,30).
What are the key properties of 2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid?
2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid has a molecular weight of 452.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl]hexanoic acid is sourced from PubChem (CID 67502399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).