4-[2-(4,5-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid

C18H17F2N3O4S — CID 57411371

IUPAC4-[2-(4,5-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c1ccc(F)c2F
InChIInChI=1S/C18H17F2N3O4S/c19-11-1-2-13-10(15(11)20)3-4-23(13)14(24)9-12-16(17(25)26)28-18(21-12)22-5-7-27-8-6-22/h1-2H,3-9H2,(H,25,26)
InChIKeyAKGWOSPBTICJGI-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.09
Rot. Bonds4

About 4-[2-(4,5-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid

4-[2-(4,5-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 57411371) has the molecular formula C18H17F2N3O4S and a molecular weight of 409.41 g/mol. Its IUPAC name is 4-[2-(4,5-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4,5-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
PubChem CID57411371
Molecular FormulaC18H17F2N3O4S
Molecular Weight409.41 g/mol
Exact Mass409.09
IUPAC Name4-[2-(4,5-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c1ccc(F)c2F
InChIInChI=1S/C18H17F2N3O4S/c19-11-1-2-13-10(15(11)20)3-4-23(13)14(24)9-12-16(17(25)26)28-18(21-12)22-5-7-27-8-6-22/h1-2H,3-9H2,(H,25,26)
InChIKeyAKGWOSPBTICJGI-UHFFFAOYSA-N
XLogP2.09
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[2-(4,5-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid (CID 57411371) is 4-[2-(4,5-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[2-(4,5-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[2-(4,5-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c1ccc(F)c2F.
What is the InChIKey of 4-[2-(4,5-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is AKGWOSPBTICJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O4S/c19-11-1-2-13-10(15(11)20)3-4-23(13)14(24)9-12-16(17(25)26)28-18(21-12)22-5-7-27-8-6-22/h1-2H,3-9H2,(H,25,26).
What are the key properties of 4-[2-(4,5-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid?
4-[2-(4,5-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 409.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 57411371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).