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

C21H13BrClN3O2S — CID 2282156

IUPAC3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1cccc(Br)c1
InChIInChI=1S/C21H13BrClN3O2S/c22-14-3-1-2-13(10-14)19(27)26-21(29)24-16-8-9-18-17(11-16)25-20(28-18)12-4-6-15(23)7-5-12/h1-11H,(H2,24,26,27,29)
InChIKeyYJZDAQVLNHEIBF-UHFFFAOYSA-N
MW486.78 g/mol
LogP6.04
Rot. Bonds3

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

3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 2282156) has the molecular formula C21H13BrClN3O2S and a molecular weight of 486.78 g/mol. Its IUPAC name is 3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
PubChem CID2282156
Molecular FormulaC21H13BrClN3O2S
Molecular Weight486.78 g/mol
Exact Mass484.96
IUPAC Name3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1cccc(Br)c1
InChIInChI=1S/C21H13BrClN3O2S/c22-14-3-1-2-13(10-14)19(27)26-21(29)24-16-8-9-18-17(11-16)25-20(28-18)12-4-6-15(23)7-5-12/h1-11H,(H2,24,26,27,29)
InChIKeyYJZDAQVLNHEIBF-UHFFFAOYSA-N
XLogP6.04
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 56.04
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-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide
CID 1339169
3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2280043
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864
3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 1496927
3-chloro-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278747
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide
CID 23097878
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 2283360
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 2279174
4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 2269824
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3899109
3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3361312

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 2282156) is 3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The InChIKey is YJZDAQVLNHEIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClN3O2S/c22-14-3-1-2-13(10-14)19(27)26-21(29)24-16-8-9-18-17(11-16)25-20(28-18)12-4-6-15(23)7-5-12/h1-11H,(H2,24,26,27,29).
What are the key properties of 3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 486.78 g/mol, XLogP of 6.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 2282156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).