2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H15F3N4OS2 — CID 30563972

IUPAC2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)n1
InChIInChI=1S/C19H15F3N4OS2/c1-10-6-15(19(20,21)22)14(8-23)17(25-10)29-9-16(27)13-7-11(2)26(12(13)3)18-24-4-5-28-18/h4-7H,9H2,1-3H3
InChIKeyKSFYJFLSLKABEE-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.12
Rot. Bonds5

About 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 30563972) has the molecular formula C19H15F3N4OS2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID30563972
Molecular FormulaC19H15F3N4OS2
Molecular Weight436.48 g/mol
Exact Mass436.06
IUPAC Name2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)n1
InChIInChI=1S/C19H15F3N4OS2/c1-10-6-15(19(20,21)22)14(8-23)17(25-10)29-9-16(27)13-7-11(2)26(12(13)3)18-24-4-5-28-18/h4-7H,9H2,1-3H3
InChIKeyKSFYJFLSLKABEE-UHFFFAOYSA-N
XLogP5.12
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone
CID 75416296
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 52727902
4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate
CID 53290734
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 41278624
2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 31713386
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methyl-N-phenylacetamide
CID 78794708
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 37195801
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 7889098
N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78886012
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78797597
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 30475226
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 46812431

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 30563972) is 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)n1.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is KSFYJFLSLKABEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4OS2/c1-10-6-15(19(20,21)22)14(8-23)17(25-10)29-9-16(27)13-7-11(2)26(12(13)3)18-24-4-5-28-18/h4-7H,9H2,1-3H3.
What are the key properties of 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 436.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 30563972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).