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

C24H17F2N3O3S — CID 25173145

IUPACethyl 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3ncsc3ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C24H17F2N3O3S/c1-2-32-24(31)22-19(15-4-3-9-27-23(15)30)20-17(7-8-18-21(20)28-12-33-18)29(22)11-13-5-6-14(25)10-16(13)26/h3-10,12H,2,11H2,1H3,(H,27,30)
InChIKeyAPTPXYLTQSAYIU-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.11
Rot. Bonds5

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

ethyl 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate (PubChem CID 25173145) has the molecular formula C24H17F2N3O3S and a molecular weight of 465.48 g/mol. Its IUPAC name is ethyl 6-[(2,4-difluorophenyl)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]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate
PubChem CID25173145
Molecular FormulaC24H17F2N3O3S
Molecular Weight465.48 g/mol
Exact Mass465.10
IUPAC Nameethyl 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3ncsc3ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C24H17F2N3O3S/c1-2-32-24(31)22-19(15-4-3-9-27-23(15)30)20-17(7-8-18-21(20)28-12-33-18)29(22)11-13-5-6-14(25)10-16(13)26/h3-10,12H,2,11H2,1H3,(H,27,30)
InChIKeyAPTPXYLTQSAYIU-UHFFFAOYSA-N
XLogP5.11
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.11
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]-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]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate (CID 25173145) is ethyl 6-[(2,4-difluorophenyl)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]-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]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate is CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3ncsc3ccc2n1Cc1ccc(F)cc1F.
What is the InChIKey of ethyl 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate?
The InChIKey is APTPXYLTQSAYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O3S/c1-2-32-24(31)22-19(15-4-3-9-27-23(15)30)20-17(7-8-18-21(20)28-12-33-18)29(22)11-13-5-6-14(25)10-16(13)26/h3-10,12H,2,11H2,1H3,(H,27,30).
What are the key properties of ethyl 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate?
ethyl 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate has a molecular weight of 465.48 g/mol, XLogP of 5.11, 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]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate is sourced from PubChem (CID 25173145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).