2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid

C24H15N3O2S — CID 118078021

IUPAC2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid
SMILESCc1nc2cc(-c3c(C#Cc4c[nH]c5ncccc45)cccc3C(=O)O)ccc2s1
InChIInChI=1S/C24H15N3O2S/c1-14-27-20-12-16(9-10-21(20)30-14)22-15(4-2-5-19(22)24(28)29)7-8-17-13-26-23-18(17)6-3-11-25-23/h2-6,9-13H,1H3,(H,25,26)(H,28,29)
InChIKeyWGYFBEYZZXYVGS-UHFFFAOYSA-N
MW409.47 g/mol
LogP5.25
Rot. Bonds2

About 2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid

2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid (PubChem CID 118078021) has the molecular formula C24H15N3O2S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid
PubChem CID118078021
Molecular FormulaC24H15N3O2S
Molecular Weight409.47 g/mol
Exact Mass409.09
IUPAC Name2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid
SMILESCc1nc2cc(-c3c(C#Cc4c[nH]c5ncccc45)cccc3C(=O)O)ccc2s1
InChIInChI=1S/C24H15N3O2S/c1-14-27-20-12-16(9-10-21(20)30-14)22-15(4-2-5-19(22)24(28)29)7-8-17-13-26-23-18(17)6-3-11-25-23/h2-6,9-13H,1H3,(H,25,26)(H,28,29)
InChIKeyWGYFBEYZZXYVGS-UHFFFAOYSA-N
XLogP5.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid?
The IUPAC name of 2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid (CID 118078021) is 2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid.
What is the SMILES notation for 2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid?
The canonical SMILES for 2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid is Cc1nc2cc(-c3c(C#Cc4c[nH]c5ncccc45)cccc3C(=O)O)ccc2s1.
What is the InChIKey of 2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid?
The InChIKey is WGYFBEYZZXYVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O2S/c1-14-27-20-12-16(9-10-21(20)30-14)22-15(4-2-5-19(22)24(28)29)7-8-17-13-26-23-18(17)6-3-11-25-23/h2-6,9-13H,1H3,(H,25,26)(H,28,29).
What are the key properties of 2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid?
2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid has a molecular weight of 409.47 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid is sourced from PubChem (CID 118078021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).