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

C22H15BrFN3O3S — CID 5245089

IUPACN-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide
SMILESCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(F)c4)ccc3o2)cc1Br
InChIInChI=1S/C22H15BrFN3O3S/c1-29-18-7-5-13(10-16(18)23)21-26-17-11-15(6-8-19(17)30-21)25-22(31)27-20(28)12-3-2-4-14(24)9-12/h2-11H,1H3,(H2,25,27,28,31)
InChIKeyWXXSRERHOHFJJR-UHFFFAOYSA-N
MW500.35 g/mol
LogP5.53
Rot. Bonds4

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

N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide (PubChem CID 5245089) has the molecular formula C22H15BrFN3O3S and a molecular weight of 500.35 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide
PubChem CID5245089
Molecular FormulaC22H15BrFN3O3S
Molecular Weight500.35 g/mol
Exact Mass499.00
IUPAC NameN-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide
SMILESCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(F)c4)ccc3o2)cc1Br
InChIInChI=1S/C22H15BrFN3O3S/c1-29-18-7-5-13(10-16(18)23)21-26-17-11-15(6-8-19(17)30-21)25-22(31)27-20(28)12-3-2-4-14(24)9-12/h2-11H,1H3,(H2,25,27,28,31)
InChIKeyWXXSRERHOHFJJR-UHFFFAOYSA-N
XLogP5.53
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.35
LogP ≤ 55.53
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-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 3387967
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314560
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide
CID 43914861
3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2280563
3-bromo-4-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2281382
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 5117103
3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 98095987
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864
3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279804
N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide
CID 1339169
3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2282156

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide?
The IUPAC name of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide (CID 5245089) is N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide?
The canonical SMILES for N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide is COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(F)c4)ccc3o2)cc1Br.
What is the InChIKey of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide?
The InChIKey is WXXSRERHOHFJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrFN3O3S/c1-29-18-7-5-13(10-16(18)23)21-26-17-11-15(6-8-19(17)30-21)25-22(31)27-20(28)12-3-2-4-14(24)9-12/h2-11H,1H3,(H2,25,27,28,31).
What are the key properties of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide?
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide has a molecular weight of 500.35 g/mol, XLogP of 5.53, 4 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]-3-fluorobenzamide is sourced from PubChem (CID 5245089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).