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

C21H13BrClN3O2S — CID 2280043

IUPAC3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cccc(Br)c1
InChIInChI=1S/C21H13BrClN3O2S/c22-13-5-3-4-12(10-13)19(27)26-21(29)24-14-8-9-18-17(11-14)25-20(28-18)15-6-1-2-7-16(15)23/h1-11H,(H2,24,26,27,29)
InChIKeyMIISHHUXHQIQAE-UHFFFAOYSA-N
MW486.78 g/mol
LogP6.04
Rot. Bonds3

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

3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 2280043) has the molecular formula C21H13BrClN3O2S and a molecular weight of 486.78 g/mol. Its IUPAC name is 3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
PubChem CID2280043
Molecular FormulaC21H13BrClN3O2S
Molecular Weight486.78 g/mol
Exact Mass484.96
IUPAC Name3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cccc(Br)c1
InChIInChI=1S/C21H13BrClN3O2S/c22-13-5-3-4-12(10-13)19(27)26-21(29)24-14-8-9-18-17(11-14)25-20(28-18)15-6-1-2-7-16(15)23/h1-11H,(H2,24,26,27,29)
InChIKeyMIISHHUXHQIQAE-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-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 2279174
3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2282156
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 2279569
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 5194080
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864
5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 21213447
5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3276257
N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 3534069
4-butan-2-yloxy-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 4268937
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21213413
N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 43914765
3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
CID 21213427

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 2280043) is 3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The InChIKey is MIISHHUXHQIQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClN3O2S/c22-13-5-3-4-12(10-13)19(27)26-21(29)24-14-8-9-18-17(11-14)25-20(28-18)15-6-1-2-7-16(15)23/h1-11H,(H2,24,26,27,29).
What are the key properties of 3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
3-bromo-N-[[2-(2-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-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 2280043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).