4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

C21H12Cl3N3O2S — CID 2282242

IUPAC4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H12Cl3N3O2S/c22-13-6-4-11(5-7-13)19(28)27-21(30)25-15-3-1-2-12(8-15)20-26-17-10-14(23)9-16(24)18(17)29-20/h1-10H,(H2,25,27,28,30)
InChIKeyUAEPKFKUWMGBSN-UHFFFAOYSA-N
MW476.77 g/mol
LogP6.58
Rot. Bonds3

About 4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 2282242) has the molecular formula C21H12Cl3N3O2S and a molecular weight of 476.77 g/mol. Its IUPAC name is 4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID2282242
Molecular FormulaC21H12Cl3N3O2S
Molecular Weight476.77 g/mol
Exact Mass474.97
IUPAC Name4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H12Cl3N3O2S/c22-13-6-4-11(5-7-13)19(28)27-21(30)25-15-3-1-2-12(8-15)20-26-17-10-14(23)9-16(24)18(17)29-20/h1-10H,(H2,25,27,28,30)
InChIKeyUAEPKFKUWMGBSN-UHFFFAOYSA-N
XLogP6.58
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 56.58
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

5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17315164
N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2282337
4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315369
N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 2285609
N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334878
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 2183818
4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2270625
5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17113984
4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 2269824
N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3928148
4-chloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 23931543
2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1340989

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 2282242) is 4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is UAEPKFKUWMGBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl3N3O2S/c22-13-6-4-11(5-7-13)19(28)27-21(30)25-15-3-1-2-12(8-15)20-26-17-10-14(23)9-16(24)18(17)29-20/h1-10H,(H2,25,27,28,30).
What are the key properties of 4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 476.77 g/mol, XLogP of 6.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2282242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).