2-(4,5-dibromo-3-chlorothiophen-2-yl)-4,4-dimethyl-1,3-oxazol-5-one

C9H6Br2ClNO2S — CID 156526310

IUPAC2-(4,5-dibromo-3-chlorothiophen-2-yl)-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(c2sc(Br)c(Br)c2Cl)OC1=O
InChIInChI=1S/C9H6Br2ClNO2S/c1-9(2)8(14)15-7(13-9)5-4(12)3(10)6(11)16-5/h1-2H3
InChIKeyYYWKXDLQAVVDBL-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.01
Rot. Bonds1

About 2-(4,5-dibromo-3-chlorothiophen-2-yl)-4,4-dimethyl-1,3-oxazol-5-one

2-(4,5-dibromo-3-chlorothiophen-2-yl)-4,4-dimethyl-1,3-oxazol-5-one (PubChem CID 156526310) has the molecular formula C9H6Br2ClNO2S and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-(4,5-dibromo-3-chlorothiophen-2-yl)-4,4-dimethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4,5-dibromo-3-chlorothiophen-2-yl)-4,4-dimethyl-1,3-oxazol-5-one
PubChem CID156526310
Molecular FormulaC9H6Br2ClNO2S
Molecular Weight387.48 g/mol
Exact Mass384.82
IUPAC Name2-(4,5-dibromo-3-chlorothiophen-2-yl)-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(c2sc(Br)c(Br)c2Cl)OC1=O
InChIInChI=1S/C9H6Br2ClNO2S/c1-9(2)8(14)15-7(13-9)5-4(12)3(10)6(11)16-5/h1-2H3
InChIKeyYYWKXDLQAVVDBL-UHFFFAOYSA-N
XLogP4.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromo-3-chlorothiophen-2-yl)-4,4-dimethyl-1,3-oxazol-5-one?
The IUPAC name of 2-(4,5-dibromo-3-chlorothiophen-2-yl)-4,4-dimethyl-1,3-oxazol-5-one (CID 156526310) is 2-(4,5-dibromo-3-chlorothiophen-2-yl)-4,4-dimethyl-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4,5-dibromo-3-chlorothiophen-2-yl)-4,4-dimethyl-1,3-oxazol-5-one?
The canonical SMILES for 2-(4,5-dibromo-3-chlorothiophen-2-yl)-4,4-dimethyl-1,3-oxazol-5-one is CC1(C)N=C(c2sc(Br)c(Br)c2Cl)OC1=O.
What is the InChIKey of 2-(4,5-dibromo-3-chlorothiophen-2-yl)-4,4-dimethyl-1,3-oxazol-5-one?
The InChIKey is YYWKXDLQAVVDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2ClNO2S/c1-9(2)8(14)15-7(13-9)5-4(12)3(10)6(11)16-5/h1-2H3.
What are the key properties of 2-(4,5-dibromo-3-chlorothiophen-2-yl)-4,4-dimethyl-1,3-oxazol-5-one?
2-(4,5-dibromo-3-chlorothiophen-2-yl)-4,4-dimethyl-1,3-oxazol-5-one has a molecular weight of 387.48 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibromo-3-chlorothiophen-2-yl)-4,4-dimethyl-1,3-oxazol-5-one is sourced from PubChem (CID 156526310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).