2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone

C18H16F2N2O2S — CID 7737192

IUPAC2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CSc3ccc(F)c(F)c3)c2C)no1
InChIInChI=1S/C18H16F2N2O2S/c1-10-6-14(12(3)22(10)18-7-11(2)24-21-18)17(23)9-25-13-4-5-15(19)16(20)8-13/h4-8H,9H2,1-3H3
InChIKeyGTIDZQIPALBITC-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.64
Rot. Bonds5

About 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone

2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone (PubChem CID 7737192) has the molecular formula C18H16F2N2O2S and a molecular weight of 362.40 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
PubChem CID7737192
Molecular FormulaC18H16F2N2O2S
Molecular Weight362.40 g/mol
Exact Mass362.09
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CSc3ccc(F)c(F)c3)c2C)no1
InChIInChI=1S/C18H16F2N2O2S/c1-10-6-14(12(3)22(10)18-7-11(2)24-21-18)17(23)9-25-13-4-5-15(19)16(20)8-13/h4-8H,9H2,1-3H3
InChIKeyGTIDZQIPALBITC-UHFFFAOYSA-N
XLogP4.64
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone (CID 7737192) is 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone is Cc1cc(-n2c(C)cc(C(=O)CSc3ccc(F)c(F)c3)c2C)no1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The InChIKey is GTIDZQIPALBITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O2S/c1-10-6-14(12(3)22(10)18-7-11(2)24-21-18)17(23)9-25-13-4-5-15(19)16(20)8-13/h4-8H,9H2,1-3H3.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone has a molecular weight of 362.40 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 7737192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).