N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide

C31H20ClN3O2S — CID 21213413

IUPACN-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H20ClN3O2S/c32-26-11-5-8-23-24(26)9-4-10-25(23)30-34-27-18-22(16-17-28(27)37-30)33-31(38)35-29(36)21-14-12-20(13-15-21)19-6-2-1-3-7-19/h1-18H,(H2,33,35,36,38)
InChIKeyOSYGFIPMJNXXOO-UHFFFAOYSA-N
MW534.04 g/mol
LogP8.10
Rot. Bonds4

About N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide

N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide (PubChem CID 21213413) has the molecular formula C31H20ClN3O2S and a molecular weight of 534.04 g/mol. Its IUPAC name is N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
PubChem CID21213413
Molecular FormulaC31H20ClN3O2S
Molecular Weight534.04 g/mol
Exact Mass533.10
IUPAC NameN-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H20ClN3O2S/c32-26-11-5-8-23-24(26)9-4-10-25(23)30-34-27-18-22(16-17-28(27)37-30)33-31(38)35-29(36)21-14-12-20(13-15-21)19-6-2-1-3-7-19/h1-18H,(H2,33,35,36,38)
InChIKeyOSYGFIPMJNXXOO-UHFFFAOYSA-N
XLogP8.10
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.04
LogP ≤ 58.10
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]benzamide
CID 5194080
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21232939
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
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-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
CID 21213415
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 2279569
3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2280043
3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 1496927
N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274838
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide (CID 21213413) is N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide is O=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide?
The InChIKey is OSYGFIPMJNXXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClN3O2S/c32-26-11-5-8-23-24(26)9-4-10-25(23)30-34-27-18-22(16-17-28(27)37-30)33-31(38)35-29(36)21-14-12-20(13-15-21)19-6-2-1-3-7-19/h1-18H,(H2,33,35,36,38).
What are the key properties of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide?
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide has a molecular weight of 534.04 g/mol, XLogP of 8.10, 4 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]-4-phenylbenzamide is sourced from PubChem (CID 21213413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).