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

C22H14F3N5O2S3 — CID 139330689

IUPAC2-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole
SMILESCSc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4nccs4)ccc23)n1
InChIInChI=1S/C22H14F3N5O2S3/c1-33-21-27-11-16(22(23,24)25)18(29-21)15-12-30(35(31,32)13-5-3-2-4-6-13)19-14(15)7-8-17(28-19)20-26-9-10-34-20/h2-12H,1H3
InChIKeyORIOJHUGQPKAGQ-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.59
Rot. Bonds5

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

2-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole (PubChem CID 139330689) has the molecular formula C22H14F3N5O2S3 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole
PubChem CID139330689
Molecular FormulaC22H14F3N5O2S3
Molecular Weight533.58 g/mol
Exact Mass533.03
IUPAC Name2-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole
SMILESCSc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4nccs4)ccc23)n1
InChIInChI=1S/C22H14F3N5O2S3/c1-33-21-27-11-16(22(23,24)25)18(29-21)15-12-30(35(31,32)13-5-3-2-4-6-13)19-14(15)7-8-17(28-19)20-26-9-10-34-20/h2-12H,1H3
InChIKeyORIOJHUGQPKAGQ-UHFFFAOYSA-N
XLogP5.59
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole?
The IUPAC name of 2-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole (CID 139330689) is 2-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-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-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole is CSc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3nc(-c4nccs4)ccc23)n1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole?
The InChIKey is ORIOJHUGQPKAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O2S3/c1-33-21-27-11-16(22(23,24)25)18(29-21)15-12-30(35(31,32)13-5-3-2-4-6-13)19-14(15)7-8-17(28-19)20-26-9-10-34-20/h2-12H,1H3.
What are the key properties of 2-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole?
2-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole has a molecular weight of 533.58 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole is sourced from PubChem (CID 139330689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).