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

C22H18BrN3O4S — CID 21211901

IUPACN-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
SMILESCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4)ccc3o2)cc1Br.O
InChIInChI=1S/C22H16BrN3O3S.H2O/c1-28-18-9-7-14(11-16(18)23)21-25-17-12-15(8-10-19(17)29-21)24-22(30)26-20(27)13-5-3-2-4-6-13;/h2-12H,1H3,(H2,24,26,27,30);1H2
InChIKeyXHBIQAPUZMKEEB-UHFFFAOYSA-N
MW500.37 g/mol
LogP4.57
Rot. Bonds4

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

N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate (PubChem CID 21211901) has the molecular formula C22H18BrN3O4S and a molecular weight of 500.37 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
PubChem CID21211901
Molecular FormulaC22H18BrN3O4S
Molecular Weight500.37 g/mol
Exact Mass499.02
IUPAC NameN-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
SMILESCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4)ccc3o2)cc1Br.O
InChIInChI=1S/C22H16BrN3O3S.H2O/c1-28-18-9-7-14(11-16(18)23)21-25-17-12-15(8-10-19(17)29-21)24-22(30)26-20(27)13-5-3-2-4-6-13;/h2-12H,1H3,(H2,24,26,27,30);1H2
InChIKeyXHBIQAPUZMKEEB-UHFFFAOYSA-N
XLogP4.57
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.37
LogP ≤ 54.57
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]-3-fluorobenzamide
CID 5245089
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide
CID 43914861
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314560
3-bromo-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 3387967
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864
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
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 1002508
5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17128584
N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide
CID 73254672
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide
CID 667358
3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279804

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate?
The IUPAC name of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate (CID 21211901) is N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate.
What is the SMILES notation for N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate?
The canonical SMILES for N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate is COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4)ccc3o2)cc1Br.O.
What is the InChIKey of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate?
The InChIKey is XHBIQAPUZMKEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O3S.H2O/c1-28-18-9-7-14(11-16(18)23)21-25-17-12-15(8-10-19(17)29-21)24-22(30)26-20(27)13-5-3-2-4-6-13;/h2-12H,1H3,(H2,24,26,27,30);1H2.
What are the key properties of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate?
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate has a molecular weight of 500.37 g/mol, XLogP of 4.57, 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]benzamide;hydrate is sourced from PubChem (CID 21211901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).