ethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate

C25H19F2N3O3S — CID 25173144

IUPACethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3nc(C)sc3ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C25H19F2N3O3S/c1-3-33-25(32)23-20(16-5-4-10-28-24(16)31)21-18(8-9-19-22(21)29-13(2)34-19)30(23)12-14-6-7-15(26)11-17(14)27/h4-11H,3,12H2,1-2H3,(H,28,31)
InChIKeyBYKZGLHRUIBYHK-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.42
Rot. Bonds5

About ethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate

ethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate (PubChem CID 25173144) has the molecular formula C25H19F2N3O3S and a molecular weight of 479.51 g/mol. Its IUPAC name is ethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate
PubChem CID25173144
Molecular FormulaC25H19F2N3O3S
Molecular Weight479.51 g/mol
Exact Mass479.11
IUPAC Nameethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3nc(C)sc3ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C25H19F2N3O3S/c1-3-33-25(32)23-20(16-5-4-10-28-24(16)31)21-18(8-9-19-22(21)29-13(2)34-19)30(23)12-14-6-7-15(26)11-17(14)27/h4-11H,3,12H2,1-2H3,(H,28,31)
InChIKeyBYKZGLHRUIBYHK-UHFFFAOYSA-N
XLogP5.42
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate?
The IUPAC name of ethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate (CID 25173144) is ethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate.
What is the SMILES notation for ethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate?
The canonical SMILES for ethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate is CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3nc(C)sc3ccc2n1Cc1ccc(F)cc1F.
What is the InChIKey of ethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate?
The InChIKey is BYKZGLHRUIBYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O3S/c1-3-33-25(32)23-20(16-5-4-10-28-24(16)31)21-18(8-9-19-22(21)29-13(2)34-19)30(23)12-14-6-7-15(26)11-17(14)27/h4-11H,3,12H2,1-2H3,(H,28,31).
What are the key properties of ethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate?
ethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate has a molecular weight of 479.51 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate is sourced from PubChem (CID 25173144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).