N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide

C21H13Cl2N3O2S — CID 2183818

IUPACN-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H13Cl2N3O2S/c22-13-8-9-15(16(23)11-13)19(27)26-21(29)24-14-5-3-4-12(10-14)20-25-17-6-1-2-7-18(17)28-20/h1-11H,(H2,24,26,27,29)
InChIKeyGPIAEMYBQYLQBI-UHFFFAOYSA-N
MW442.33 g/mol
LogP5.93
Rot. Bonds3

About N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide

N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide (PubChem CID 2183818) has the molecular formula C21H13Cl2N3O2S and a molecular weight of 442.33 g/mol. Its IUPAC name is N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
PubChem CID2183818
Molecular FormulaC21H13Cl2N3O2S
Molecular Weight442.33 g/mol
Exact Mass441.01
IUPAC NameN-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H13Cl2N3O2S/c22-13-8-9-15(16(23)11-13)19(27)26-21(29)24-14-5-3-4-12(10-14)20-25-17-6-1-2-7-18(17)28-20/h1-11H,(H2,24,26,27,29)
InChIKeyGPIAEMYBQYLQBI-UHFFFAOYSA-N
XLogP5.93
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1340989
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-chlorobenzamide
CID 3968196
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22779861
2,4-dichloro-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 17296891
2,4-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 2269192
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide
CID 3587754
4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2282242
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 1348589
3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 1496927
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 1497035
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide
CID 3290881
5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17315164

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide (CID 2183818) is N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide is O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide?
The InChIKey is GPIAEMYBQYLQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O2S/c22-13-8-9-15(16(23)11-13)19(27)26-21(29)24-14-5-3-4-12(10-14)20-25-17-6-1-2-7-18(17)28-20/h1-11H,(H2,24,26,27,29).
What are the key properties of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide?
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide has a molecular weight of 442.33 g/mol, XLogP of 5.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 2183818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).