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

C25H22BrN3O3S — CID 43914861

IUPACN-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)ccc3o2)cc1Br
InChIInChI=1S/C25H22BrN3O3S/c1-14(2)15-4-6-16(7-5-15)23(30)29-25(33)27-18-9-11-22-20(13-18)28-24(32-22)17-8-10-21(31-3)19(26)12-17/h4-14H,1-3H3,(H2,27,29,30,33)
InChIKeyZLOHGWMWPJTKFX-UHFFFAOYSA-N
MW524.44 g/mol
LogP6.52
Rot. Bonds5

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

N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 43914861) has the molecular formula C25H22BrN3O3S and a molecular weight of 524.44 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID43914861
Molecular FormulaC25H22BrN3O3S
Molecular Weight524.44 g/mol
Exact Mass523.06
IUPAC NameN-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)ccc3o2)cc1Br
InChIInChI=1S/C25H22BrN3O3S/c1-14(2)15-4-6-16(7-5-15)23(30)29-25(33)27-18-9-11-22-20(13-18)28-24(32-22)17-8-10-21(31-3)19(26)12-17/h4-14H,1-3H3,(H2,27,29,30,33)
InChIKeyZLOHGWMWPJTKFX-UHFFFAOYSA-N
XLogP6.52
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.44
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
CID 21211901
3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127683
3-bromo-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 3387967
3-chloro-4-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2269165
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 5245089
3-bromo-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 124542227
2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127670
3-bromo-4-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2281382
3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 98095987
5-bromo-2-chloro-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127669
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 5117103
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 1002508

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide (CID 43914861) is N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide is COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C(C)C)cc4)ccc3o2)cc1Br.
What is the InChIKey of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is ZLOHGWMWPJTKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3S/c1-14(2)15-4-6-16(7-5-15)23(30)29-25(33)27-18-9-11-22-20(13-18)28-24(32-22)17-8-10-21(31-3)19(26)12-17/h4-14H,1-3H3,(H2,27,29,30,33).
What are the key properties of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide?
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 524.44 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 43914861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).