N-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide

C17H14BrNO2S — CID 42580982

IUPACN-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(Nc1ccccc1Br)C1=C(c2ccccc2)SCCO1
InChIInChI=1S/C17H14BrNO2S/c18-13-8-4-5-9-14(13)19-17(20)15-16(22-11-10-21-15)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
InChIKeyCEQUNOLEUJOVSY-UHFFFAOYSA-N
MW376.28 g/mol
LogP4.52
Rot. Bonds3

About N-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 42580982) has the molecular formula C17H14BrNO2S and a molecular weight of 376.28 g/mol. Its IUPAC name is N-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID42580982
Molecular FormulaC17H14BrNO2S
Molecular Weight376.28 g/mol
Exact Mass374.99
IUPAC NameN-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(Nc1ccccc1Br)C1=C(c2ccccc2)SCCO1
InChIInChI=1S/C17H14BrNO2S/c18-13-8-4-5-9-14(13)19-17(20)15-16(22-11-10-21-15)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
InChIKeyCEQUNOLEUJOVSY-UHFFFAOYSA-N
XLogP4.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 42580982) is N-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is O=C(Nc1ccccc1Br)C1=C(c2ccccc2)SCCO1.
What is the InChIKey of N-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is CEQUNOLEUJOVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2S/c18-13-8-4-5-9-14(13)19-17(20)15-16(22-11-10-21-15)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20).
What are the key properties of N-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 376.28 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 42580982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).