N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide

C22H12BrClN2O2S — CID 2274949

IUPACN-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H12BrClN2O2S/c23-15-7-3-1-5-13(15)22-26-16-11-12(9-10-17(16)28-22)25-21(27)20-19(24)14-6-2-4-8-18(14)29-20/h1-11H,(H,25,27)
InChIKeyAQUBITWHIQXWGU-UHFFFAOYSA-N
MW483.77 g/mol
LogP7.38
Rot. Bonds3

About N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide

N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 2274949) has the molecular formula C22H12BrClN2O2S and a molecular weight of 483.77 g/mol. Its IUPAC name is N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID2274949
Molecular FormulaC22H12BrClN2O2S
Molecular Weight483.77 g/mol
Exact Mass481.95
IUPAC NameN-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H12BrClN2O2S/c23-15-7-3-1-5-13(15)22-26-16-11-12(9-10-17(16)28-22)25-21(27)20-19(24)14-6-2-4-8-18(14)29-20/h1-11H,(H,25,27)
InChIKeyAQUBITWHIQXWGU-UHFFFAOYSA-N
XLogP7.38
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.77
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3961481
3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide
CID 1347984
3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3669842
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,4-dichlorobenzamide
CID 3998301
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4674669
3-bromo-N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-4-chlorobenzamide
CID 155511738
3-chloro-N-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 17478422
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-4-methylbenzamide
CID 23731964
2-bromo-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1322845
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
CID 17117177
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 1048657
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318840

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide (CID 2274949) is N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is AQUBITWHIQXWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrClN2O2S/c23-15-7-3-1-5-13(15)22-26-16-11-12(9-10-17(16)28-22)25-21(27)20-19(24)14-6-2-4-8-18(14)29-20/h1-11H,(H,25,27).
What are the key properties of N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 483.77 g/mol, XLogP of 7.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2274949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).