2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one

C21H19FN2OS2 — CID 4833625

IUPAC2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
SMILESCC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)N1c2ccccc2CC1C
InChIInChI=1S/C21H19FN2OS2/c1-13-11-16-5-3-4-6-19(16)24(13)20(25)14(2)27-21-23-18(12-26-21)15-7-9-17(22)10-8-15/h3-10,12-14H,11H2,1-2H3
InChIKeyVYNACAWZBIRIAG-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.41
Rot. Bonds4

About 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one

2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 4833625) has the molecular formula C21H19FN2OS2 and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
PubChem CID4833625
Molecular FormulaC21H19FN2OS2
Molecular Weight398.53 g/mol
Exact Mass398.09
IUPAC Name2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
SMILESCC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)N1c2ccccc2CC1C
InChIInChI=1S/C21H19FN2OS2/c1-13-11-16-5-3-4-6-19(16)24(13)20(25)14(2)27-21-23-18(12-26-21)15-7-9-17(22)10-8-15/h3-10,12-14H,11H2,1-2H3
InChIKeyVYNACAWZBIRIAG-UHFFFAOYSA-N
XLogP5.41
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one (CID 4833625) is 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one is CC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)N1c2ccccc2CC1C.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is VYNACAWZBIRIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2OS2/c1-13-11-16-5-3-4-6-19(16)24(13)20(25)14(2)27-21-23-18(12-26-21)15-7-9-17(22)10-8-15/h3-10,12-14H,11H2,1-2H3.
What are the key properties of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one?
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 398.53 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 4833625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).