N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

C25H16ClN3O2S — CID 5194080

IUPACN-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccccc1
InChIInChI=1S/C25H16ClN3O2S/c26-20-11-5-8-17-18(20)9-4-10-19(17)24-28-21-14-16(12-13-22(21)31-24)27-25(32)29-23(30)15-6-2-1-3-7-15/h1-14H,(H2,27,29,30,32)
InChIKeyYVUBYQOXFFWQPT-UHFFFAOYSA-N
MW457.94 g/mol
LogP6.43
Rot. Bonds3

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

N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 5194080) has the molecular formula C25H16ClN3O2S and a molecular weight of 457.94 g/mol. Its IUPAC name is N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
PubChem CID5194080
Molecular FormulaC25H16ClN3O2S
Molecular Weight457.94 g/mol
Exact Mass457.07
IUPAC NameN-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccccc1
InChIInChI=1S/C25H16ClN3O2S/c26-20-11-5-8-17-18(20)9-4-10-19(17)24-28-21-14-16(12-13-22(21)31-24)27-25(32)29-23(30)15-6-2-1-3-7-15/h1-14H,(H2,27,29,30,32)
InChIKeyYVUBYQOXFFWQPT-UHFFFAOYSA-N
XLogP6.43
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.94
LogP ≤ 56.43
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

N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21213413
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-iodobenzamide
CID 21213436
5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 21213447
3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2280043
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
CID 21213415
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17316619
3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
CID 21213427
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 2279569
N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274838
3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 1496927
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21232939
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114304

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 5194080) is N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccccc1.
What is the InChIKey of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The InChIKey is YVUBYQOXFFWQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3O2S/c26-20-11-5-8-17-18(20)9-4-10-19(17)24-28-21-14-16(12-13-22(21)31-24)27-25(32)29-23(30)15-6-2-1-3-7-15/h1-14H,(H2,27,29,30,32).
What are the key properties of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 457.94 g/mol, XLogP of 6.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 5194080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).