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

C23H18BrN3O4S — CID 5037584

IUPAC5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc(Br)ccc4OC)c3)nc2c1
InChIInChI=1S/C23H18BrN3O4S/c1-29-16-7-9-20-18(12-16)26-22(31-20)13-4-3-5-15(10-13)25-23(32)27-21(28)17-11-14(24)6-8-19(17)30-2/h3-12H,1-2H3,(H2,25,27,28,32)
InChIKeyLLHOGIDJQJXUGY-UHFFFAOYSA-N
MW512.39 g/mol
LogP5.40
Rot. Bonds5

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

5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 5037584) has the molecular formula C23H18BrN3O4S and a molecular weight of 512.39 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID5037584
Molecular FormulaC23H18BrN3O4S
Molecular Weight512.39 g/mol
Exact Mass511.02
IUPAC Name5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc(Br)ccc4OC)c3)nc2c1
InChIInChI=1S/C23H18BrN3O4S/c1-29-16-7-9-20-18(12-16)26-22(31-20)13-4-3-5-15(10-13)25-23(32)27-21(28)17-11-14(24)6-8-19(17)30-2/h3-12H,1-2H3,(H2,25,27,28,32)
InChIKeyLLHOGIDJQJXUGY-UHFFFAOYSA-N
XLogP5.40
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.39
LogP ≤ 55.40
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

5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 23989159
2-methoxy-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4201345
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
2,6-dimethoxy-N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1259106
5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17128584
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2,5-dimethoxybenzamide
CID 16848752
3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 4029230
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22779861
5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 43913292
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 43914698
2-(4-bromophenoxy)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 17274584
N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 5173006

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 5037584) is 5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is COc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc(Br)ccc4OC)c3)nc2c1.
What is the InChIKey of 5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is LLHOGIDJQJXUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O4S/c1-29-16-7-9-20-18(12-16)26-22(31-20)13-4-3-5-15(10-13)25-23(32)27-21(28)17-11-14(24)6-8-19(17)30-2/h3-12H,1-2H3,(H2,25,27,28,32).
What are the key properties of 5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 512.39 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 5037584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).