(1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone

C20H19N3O3S2 — CID 67809611

IUPAC(1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone
SMILESCC(C)S(=O)(=O)n1cc(C(=O)C2=CSC(c3cccnc3)N2)c2ccccc21
InChIInChI=1S/C20H19N3O3S2/c1-13(2)28(25,26)23-11-16(15-7-3-4-8-18(15)23)19(24)17-12-27-20(22-17)14-6-5-9-21-10-14/h3-13,20,22H,1-2H3
InChIKeyWBHZPDOKEGFDTA-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.68
Rot. Bonds5

About (1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone

(1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone (PubChem CID 67809611) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone
PubChem CID67809611
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name(1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone
SMILESCC(C)S(=O)(=O)n1cc(C(=O)C2=CSC(c3cccnc3)N2)c2ccccc21
InChIInChI=1S/C20H19N3O3S2/c1-13(2)28(25,26)23-11-16(15-7-3-4-8-18(15)23)19(24)17-12-27-20(22-17)14-6-5-9-21-10-14/h3-13,20,22H,1-2H3
InChIKeyWBHZPDOKEGFDTA-UHFFFAOYSA-N
XLogP3.68
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone?
The IUPAC name of (1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone (CID 67809611) is (1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for (1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone?
The canonical SMILES for (1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone is CC(C)S(=O)(=O)n1cc(C(=O)C2=CSC(c3cccnc3)N2)c2ccccc21.
What is the InChIKey of (1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone?
The InChIKey is WBHZPDOKEGFDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-13(2)28(25,26)23-11-16(15-7-3-4-8-18(15)23)19(24)17-12-27-20(22-17)14-6-5-9-21-10-14/h3-13,20,22H,1-2H3.
What are the key properties of (1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone?
(1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone has a molecular weight of 413.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 67809611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).