2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole

C22H14F3N5O4S3 — CID 139330703

IUPAC2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole
SMILESCS(=O)(=O)c1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4nccs4)ccc23)n1
InChIInChI=1S/C22H14F3N5O4S3/c1-36(31,32)21-27-11-16(22(23,24)25)18(29-21)15-12-30(37(33,34)13-5-3-2-4-6-13)19-14(15)7-8-17(28-19)20-26-9-10-35-20/h2-12H,1H3
InChIKeyLACACTFFLUZUTR-UHFFFAOYSA-N
MW565.58 g/mol
LogP4.28
Rot. Bonds5

About 2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole

2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole (PubChem CID 139330703) has the molecular formula C22H14F3N5O4S3 and a molecular weight of 565.58 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole
PubChem CID139330703
Molecular FormulaC22H14F3N5O4S3
Molecular Weight565.58 g/mol
Exact Mass565.02
IUPAC Name2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole
SMILESCS(=O)(=O)c1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4nccs4)ccc23)n1
InChIInChI=1S/C22H14F3N5O4S3/c1-36(31,32)21-27-11-16(22(23,24)25)18(29-21)15-12-30(37(33,34)13-5-3-2-4-6-13)19-14(15)7-8-17(28-19)20-26-9-10-35-20/h2-12H,1H3
InChIKeyLACACTFFLUZUTR-UHFFFAOYSA-N
XLogP4.28
TPSA124.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole?
The IUPAC name of 2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole (CID 139330703) is 2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole is CS(=O)(=O)c1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4nccs4)ccc23)n1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole?
The InChIKey is LACACTFFLUZUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O4S3/c1-36(31,32)21-27-11-16(22(23,24)25)18(29-21)15-12-30(37(33,34)13-5-3-2-4-6-13)19-14(15)7-8-17(28-19)20-26-9-10-35-20/h2-12H,1H3.
What are the key properties of 2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole?
2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole has a molecular weight of 565.58 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole is sourced from PubChem (CID 139330703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).