N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide

C25H16BrN3O2S — CID 4566084

IUPACN-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1ccccc1Br
InChIInChI=1S/C25H16BrN3O2S/c26-20-11-4-3-10-19(20)23(30)29-25(32)27-17-8-5-7-16(14-17)24-28-22-18-9-2-1-6-15(18)12-13-21(22)31-24/h1-14H,(H2,27,29,30,32)
InChIKeyNLCKQEMSIYGZMG-UHFFFAOYSA-N
MW502.39 g/mol
LogP6.54
Rot. Bonds3

About N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide

N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide (PubChem CID 4566084) has the molecular formula C25H16BrN3O2S and a molecular weight of 502.39 g/mol. Its IUPAC name is N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide
PubChem CID4566084
Molecular FormulaC25H16BrN3O2S
Molecular Weight502.39 g/mol
Exact Mass501.01
IUPAC NameN-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1ccccc1Br
InChIInChI=1S/C25H16BrN3O2S/c26-20-11-4-3-10-19(20)23(30)29-25(32)27-17-8-5-7-16(14-17)24-28-22-18-9-2-1-6-15(18)12-13-21(22)31-24/h1-14H,(H2,27,29,30,32)
InChIKeyNLCKQEMSIYGZMG-UHFFFAOYSA-N
XLogP6.54
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.39
LogP ≤ 56.54
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-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 5038968
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide
CID 3587754
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)naphthalene-1-carboxamide
CID 3314222
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide
CID 4590665
(E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6035813
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-3,5-dichloro-2-methoxybenzamide
CID 39380434
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2,5-dichlorobenzamide
CID 39380118
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-methoxybenzamide
CID 1047424
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-chlorobenzamide
CID 40619533
2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 21209235
2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 3941251
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)pyridine-3-carboxamide
CID 5109367

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide?
The IUPAC name of N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide (CID 4566084) is N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide.
What is the SMILES notation for N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide?
The canonical SMILES for N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide is O=C(NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1ccccc1Br.
What is the InChIKey of N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide?
The InChIKey is NLCKQEMSIYGZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrN3O2S/c26-20-11-4-3-10-19(20)23(30)29-25(32)27-17-8-5-7-16(14-17)24-28-22-18-9-2-1-6-15(18)12-13-21(22)31-24/h1-14H,(H2,27,29,30,32).
What are the key properties of N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide?
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide has a molecular weight of 502.39 g/mol, XLogP of 6.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide is sourced from PubChem (CID 4566084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).