6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid

C22H13F2N3O3S — CID 25173065

IUPAC6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2c3scnc3ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C22H13F2N3O3S/c23-12-4-3-11(14(24)8-12)9-27-16-6-5-15-20(31-10-26-15)18(16)17(19(27)22(29)30)13-2-1-7-25-21(13)28/h1-8,10H,9H2,(H,25,28)(H,29,30)
InChIKeyPHGSEQUTHVJQLZ-UHFFFAOYSA-N
MW437.43 g/mol
LogP4.63
Rot. Bonds4

About 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid

6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid (PubChem CID 25173065) has the molecular formula C22H13F2N3O3S and a molecular weight of 437.43 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid
PubChem CID25173065
Molecular FormulaC22H13F2N3O3S
Molecular Weight437.43 g/mol
Exact Mass437.06
IUPAC Name6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2c3scnc3ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C22H13F2N3O3S/c23-12-4-3-11(14(24)8-12)9-27-16-6-5-15-20(31-10-26-15)18(16)17(19(27)22(29)30)13-2-1-7-25-21(13)28/h1-8,10H,9H2,(H,25,28)(H,29,30)
InChIKeyPHGSEQUTHVJQLZ-UHFFFAOYSA-N
XLogP4.63
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid?
The IUPAC name of 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid (CID 25173065) is 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid.
What is the SMILES notation for 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid?
The canonical SMILES for 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid is O=C(O)c1c(-c2ccc[nH]c2=O)c2c3scnc3ccc2n1Cc1ccc(F)cc1F.
What is the InChIKey of 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid?
The InChIKey is PHGSEQUTHVJQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N3O3S/c23-12-4-3-11(14(24)8-12)9-27-16-6-5-15-20(31-10-26-15)18(16)17(19(27)22(29)30)13-2-1-7-25-21(13)28/h1-8,10H,9H2,(H,25,28)(H,29,30).
What are the key properties of 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid?
6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid has a molecular weight of 437.43 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid is sourced from PubChem (CID 25173065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).