3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid

C18H16N2O3S — CID 90695843

IUPAC3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid
SMILESCc1nc2cc(CCc3ccc(CC(=O)C(=O)O)nc3)ccc2s1
InChIInChI=1S/C18H16N2O3S/c1-11-20-15-8-12(5-7-17(15)24-11)2-3-13-4-6-14(19-10-13)9-16(21)18(22)23/h4-8,10H,2-3,9H2,1H3,(H,22,23)
InChIKeyWNUGQWOHFSDVIP-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.98
Rot. Bonds6

About 3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid

3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid (PubChem CID 90695843) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid
PubChem CID90695843
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid
SMILESCc1nc2cc(CCc3ccc(CC(=O)C(=O)O)nc3)ccc2s1
InChIInChI=1S/C18H16N2O3S/c1-11-20-15-8-12(5-7-17(15)24-11)2-3-13-4-6-14(19-10-13)9-16(21)18(22)23/h4-8,10H,2-3,9H2,1H3,(H,22,23)
InChIKeyWNUGQWOHFSDVIP-UHFFFAOYSA-N
XLogP2.98
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid?
The IUPAC name of 3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid (CID 90695843) is 3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid.
What is the SMILES notation for 3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid?
The canonical SMILES for 3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid is Cc1nc2cc(CCc3ccc(CC(=O)C(=O)O)nc3)ccc2s1.
What is the InChIKey of 3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid?
The InChIKey is WNUGQWOHFSDVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-11-20-15-8-12(5-7-17(15)24-11)2-3-13-4-6-14(19-10-13)9-16(21)18(22)23/h4-8,10H,2-3,9H2,1H3,(H,22,23).
What are the key properties of 3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid?
3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid has a molecular weight of 340.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid is sourced from PubChem (CID 90695843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).