N-(4-bromo-2-fluorophenyl)-2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide

C17H11BrClFN2O2S — CID 27371613

IUPACN-(4-bromo-2-fluorophenyl)-2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1ncc(-c2cccc(Cl)c2)o1)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H11BrClFN2O2S/c18-11-4-5-14(13(20)7-11)22-16(23)9-25-17-21-8-15(24-17)10-2-1-3-12(19)6-10/h1-8H,9H2,(H,22,23)
InChIKeySMBRSMBQGMTERB-UHFFFAOYSA-N
MW441.71 g/mol
LogP5.63
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide

N-(4-bromo-2-fluorophenyl)-2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide (PubChem CID 27371613) has the molecular formula C17H11BrClFN2O2S and a molecular weight of 441.71 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide
PubChem CID27371613
Molecular FormulaC17H11BrClFN2O2S
Molecular Weight441.71 g/mol
Exact Mass439.94
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1ncc(-c2cccc(Cl)c2)o1)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H11BrClFN2O2S/c18-11-4-5-14(13(20)7-11)22-16(23)9-25-17-21-8-15(24-17)10-2-1-3-12(19)6-10/h1-8H,9H2,(H,22,23)
InChIKeySMBRSMBQGMTERB-UHFFFAOYSA-N
XLogP5.63
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.71
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide (CID 27371613) is N-(4-bromo-2-fluorophenyl)-2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide is O=C(CSc1ncc(-c2cccc(Cl)c2)o1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide?
The InChIKey is SMBRSMBQGMTERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClFN2O2S/c18-11-4-5-14(13(20)7-11)22-16(23)9-25-17-21-8-15(24-17)10-2-1-3-12(19)6-10/h1-8H,9H2,(H,22,23).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide has a molecular weight of 441.71 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 27371613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).