2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide

C18H12BrN3O2S2 — CID 23932146

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C18H12BrN3O2S2/c19-12-5-3-4-11(8-12)14-9-25-17(20-14)22-16(23)10-26-18-21-13-6-1-2-7-15(13)24-18/h1-9H,10H2,(H,20,22,23)
InChIKeyFTNZYHDPBNZOKI-UHFFFAOYSA-N
MW446.35 g/mol
LogP5.44
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 23932146) has the molecular formula C18H12BrN3O2S2 and a molecular weight of 446.35 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID23932146
Molecular FormulaC18H12BrN3O2S2
Molecular Weight446.35 g/mol
Exact Mass444.96
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C18H12BrN3O2S2/c19-12-5-3-4-11(8-12)14-9-25-17(20-14)22-16(23)10-26-18-21-13-6-1-2-7-15(13)24-18/h1-9H,10H2,(H,20,22,23)
InChIKeyFTNZYHDPBNZOKI-UHFFFAOYSA-N
XLogP5.44
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 16583518
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19727839
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-tert-butylsulfanylacetamide
CID 112760877
2-(benzotriazol-1-yl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 55370854
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-phenyl-1,3-thiazol-2-yl)acetamide
CID 86979352
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 166686948
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 9457624
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55334183
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,5-diphenyl-1,3-thiazol-2-yl)acetamide
CID 2336959
2-(3-bromophenoxy)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 19196817
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(2-bromophenoxy)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 19196895

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide (CID 23932146) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide is O=C(CSc1nc2ccccc2o1)Nc1nc(-c2cccc(Br)c2)cs1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is FTNZYHDPBNZOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O2S2/c19-12-5-3-4-11(8-12)14-9-25-17(20-14)22-16(23)10-26-18-21-13-6-1-2-7-15(13)24-18/h1-9H,10H2,(H,20,22,23).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 446.35 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 23932146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).