(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate

C16H11Br2NO3S — CID 16589163

IUPAC(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate
SMILESCc1oc(-c2ccccc2)nc1COC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C16H11Br2NO3S/c1-9-12(19-15(22-9)10-5-3-2-4-6-10)8-21-16(20)13-7-11(17)14(18)23-13/h2-7H,8H2,1H3
InChIKeyAOWWGKGHFQDGKN-UHFFFAOYSA-N
MW457.14 g/mol
LogP5.59
Rot. Bonds4

About (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate (PubChem CID 16589163) has the molecular formula C16H11Br2NO3S and a molecular weight of 457.14 g/mol. Its IUPAC name is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate
PubChem CID16589163
Molecular FormulaC16H11Br2NO3S
Molecular Weight457.14 g/mol
Exact Mass454.88
IUPAC Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate
SMILESCc1oc(-c2ccccc2)nc1COC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C16H11Br2NO3S/c1-9-12(19-15(22-9)10-5-3-2-4-6-10)8-21-16(20)13-7-11(17)14(18)23-13/h2-7H,8H2,1H3
InChIKeyAOWWGKGHFQDGKN-UHFFFAOYSA-N
XLogP5.59
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.14
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-methylthiophene-2-carboxylate
CID 16611239
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-methylbenzoate
CID 16588766
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate
CID 16588714
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16588456
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-fluorobenzoate
CID 16588712
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl naphthalene-1-carboxylate
CID 16588864
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-fluorobenzoate
CID 16588676
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55644091
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl N-tert-butylcarbamate
CID 174457972
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-hydroxy-3-methylbenzoate
CID 16588903
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(methoxymethyl)benzoate
CID 18145195
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2,4-dimethoxybenzoate
CID 16588780

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate (CID 16589163) is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate is Cc1oc(-c2ccccc2)nc1COC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate?
The InChIKey is AOWWGKGHFQDGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2NO3S/c1-9-12(19-15(22-9)10-5-3-2-4-6-10)8-21-16(20)13-7-11(17)14(18)23-13/h2-7H,8H2,1H3.
What are the key properties of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate?
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate has a molecular weight of 457.14 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 16589163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).