(4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole

C22H20BrNOS — CID 122369541

IUPAC(4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole
SMILESCC(C)[C@@H]1N=C(c2sccc2Br)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20BrNOS/c1-15(2)20-22(16-9-5-3-6-10-16,17-11-7-4-8-12-17)25-21(24-20)19-18(23)13-14-26-19/h3-15,20H,1-2H3/t20-/m0/s1
InChIKeyWRXJEACXGDOBQR-FQEVSTJZSA-N
MW426.38 g/mol
LogP6.26
Rot. Bonds4

About (4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole

(4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole (PubChem CID 122369541) has the molecular formula C22H20BrNOS and a molecular weight of 426.38 g/mol. Its IUPAC name is (4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole
PubChem CID122369541
Molecular FormulaC22H20BrNOS
Molecular Weight426.38 g/mol
Exact Mass425.04
IUPAC Name(4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole
SMILESCC(C)[C@@H]1N=C(c2sccc2Br)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20BrNOS/c1-15(2)20-22(16-9-5-3-6-10-16,17-11-7-4-8-12-17)25-21(24-20)19-18(23)13-14-26-19/h3-15,20H,1-2H3/t20-/m0/s1
InChIKeyWRXJEACXGDOBQR-FQEVSTJZSA-N
XLogP6.26
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-2-[2-[(4S)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]propan-2-yl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole
CID 11376555
(4S)-2-[3,5-bis[(4S)-5,5-diethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole
CID 102176871
(4R)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole
CID 174626798
2-(3-bromothiophen-2-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 63796850
(4S)-2-(2-bromophenyl)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazole
CID 102050789
(4R)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11300512
2-(3-bromothiophen-2-yl)-5-iodo-1,3,4-oxadiazole
CID 114771758
2-(3-bromothiophen-2-yl)pyridine
CID 15937584
(4R)-2-[[(4R)-5,5-bis(2-methylphenyl)-4-propan-2-yl-4H-1,3-oxazol-2-yl]methyl]-5,5-bis(2-methylphenyl)-4-propan-2-yl-4H-1,3-oxazole;dibromonickel
CID 87319807
4,4-di(propan-2-yl)indeno[1,2-b]thiophene
CID 171734116
(4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 101117326
5-(3-bromothiophen-2-yl)-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 63796485

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole?
The IUPAC name of (4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole (CID 122369541) is (4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole.
What is the SMILES notation for (4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole?
The canonical SMILES for (4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole is CC(C)[C@@H]1N=C(c2sccc2Br)OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole?
The InChIKey is WRXJEACXGDOBQR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20BrNOS/c1-15(2)20-22(16-9-5-3-6-10-16,17-11-7-4-8-12-17)25-21(24-20)19-18(23)13-14-26-19/h3-15,20H,1-2H3/t20-/m0/s1.
What are the key properties of (4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole?
(4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole has a molecular weight of 426.38 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(3-bromothiophen-2-yl)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole is sourced from PubChem (CID 122369541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).