6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one

C13H8Br2ClNO2S — CID 80538786

IUPAC6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(Cl)c3cc(Br)c(Br)s3)ccc21
InChIInChI=1S/C13H8Br2ClNO2S/c1-17-8-3-2-6(4-9(8)19-13(17)18)11(16)10-5-7(14)12(15)20-10/h2-5,11H,1H3
InChIKeyAPJBLWFGCIPHBY-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.05
Rot. Bonds2

About 6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one

6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 80538786) has the molecular formula C13H8Br2ClNO2S and a molecular weight of 437.54 g/mol. Its IUPAC name is 6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID80538786
Molecular FormulaC13H8Br2ClNO2S
Molecular Weight437.54 g/mol
Exact Mass434.83
IUPAC Name6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(Cl)c3cc(Br)c(Br)s3)ccc21
InChIInChI=1S/C13H8Br2ClNO2S/c1-17-8-3-2-6(4-9(8)19-13(17)18)11(16)10-5-7(14)12(15)20-10/h2-5,11H,1H3
InChIKeyAPJBLWFGCIPHBY-UHFFFAOYSA-N
XLogP5.05
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 107958846
6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 107964753
6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one
CID 107958845
6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one
CID 65312042
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62298792
2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene
CID 80534087
6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096
6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 63796801
6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116915103
6-[(5-bromothiophen-2-yl)-(ethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299487
2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
CID 80534421

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 80538786) is 6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(Cl)c3cc(Br)c(Br)s3)ccc21.
What is the InChIKey of 6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is APJBLWFGCIPHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2ClNO2S/c1-17-8-3-2-6(4-9(8)19-13(17)18)11(16)10-5-7(14)12(15)20-10/h2-5,11H,1H3.
What are the key properties of 6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 437.54 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 80538786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).