2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

C21H13BrFN3O2S — CID 21209235

IUPAC2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccccc1Br
InChIInChI=1S/C21H13BrFN3O2S/c22-16-4-2-1-3-15(16)19(27)26-21(29)24-14-9-10-18-17(11-14)25-20(28-18)12-5-7-13(23)8-6-12/h1-11H,(H2,24,26,27,29)
InChIKeyLGIFOTRCLMWVHI-UHFFFAOYSA-N
MW470.32 g/mol
LogP5.52
Rot. Bonds3

About 2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 21209235) has the molecular formula C21H13BrFN3O2S and a molecular weight of 470.32 g/mol. Its IUPAC name is 2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
PubChem CID21209235
Molecular FormulaC21H13BrFN3O2S
Molecular Weight470.32 g/mol
Exact Mass468.99
IUPAC Name2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccccc1Br
InChIInChI=1S/C21H13BrFN3O2S/c22-16-4-2-1-3-15(16)19(27)26-21(29)24-14-9-10-18-17(11-14)25-20(28-18)12-5-7-13(23)8-6-12/h1-11H,(H2,24,26,27,29)
InChIKeyLGIFOTRCLMWVHI-UHFFFAOYSA-N
XLogP5.52
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.32
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide
CID 23095673
2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127670
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-methylbenzamide
CID 801337
2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 2281577
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 746929
N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 4523636
N-[[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 5229611
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 5245089
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide
CID 1009733
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048259
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
CID 21211901
5-bromo-2-chloro-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127669

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 21209235) is 2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The InChIKey is LGIFOTRCLMWVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrFN3O2S/c22-16-4-2-1-3-15(16)19(27)26-21(29)24-14-9-10-18-17(11-14)25-20(28-18)12-5-7-13(23)8-6-12/h1-11H,(H2,24,26,27,29).
What are the key properties of 2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 470.32 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 21209235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).