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

C29H22BrN3O4S — CID 17314560

IUPACN-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3o2)cc1Br
InChIInChI=1S/C29H22BrN3O4S/c1-35-25-12-10-20(15-23(25)30)28-32-24-16-21(11-13-26(24)37-28)31-29(38)33-27(34)19-8-5-9-22(14-19)36-17-18-6-3-2-4-7-18/h2-16H,17H2,1H3,(H2,31,33,34,38)
InChIKeyGGJMHNHYMGCJHA-UHFFFAOYSA-N
MW588.48 g/mol
LogP6.97
Rot. Bonds7

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

N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 17314560) has the molecular formula C29H22BrN3O4S and a molecular weight of 588.48 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID17314560
Molecular FormulaC29H22BrN3O4S
Molecular Weight588.48 g/mol
Exact Mass587.05
IUPAC NameN-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3o2)cc1Br
InChIInChI=1S/C29H22BrN3O4S/c1-35-25-12-10-20(15-23(25)30)28-32-24-16-21(11-13-26(24)37-28)31-29(38)33-27(34)19-8-5-9-22(14-19)36-17-18-6-3-2-4-7-18/h2-16H,17H2,1H3,(H2,31,33,34,38)
InChIKeyGGJMHNHYMGCJHA-UHFFFAOYSA-N
XLogP6.97
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.48
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113649
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113648
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
CID 21211901
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113600
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 5245089
3-bromo-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 3387967
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314513
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 137066900
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide
CID 43914861
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314516
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide
CID 5117113

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide (CID 17314560) is N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide is COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3o2)cc1Br.
What is the InChIKey of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is GGJMHNHYMGCJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrN3O4S/c1-35-25-12-10-20(15-23(25)30)28-32-24-16-21(11-13-26(24)37-28)31-29(38)33-27(34)19-8-5-9-22(14-19)36-17-18-6-3-2-4-7-18/h2-16H,17H2,1H3,(H2,31,33,34,38).
What are the key properties of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide?
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide has a molecular weight of 588.48 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 17314560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).