N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide

C26H18ClN3O2S — CID 3587754

IUPACN-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)c(Cl)c1
InChIInChI=1S/C26H18ClN3O2S/c1-15-9-11-20(21(27)13-15)24(31)30-26(33)28-18-7-4-6-17(14-18)25-29-23-19-8-3-2-5-16(19)10-12-22(23)32-25/h2-14H,1H3,(H2,28,30,31,33)
InChIKeyMHKICXRMOYSAHG-UHFFFAOYSA-N
MW471.97 g/mol
LogP6.74
Rot. Bonds3

About N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide

N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide (PubChem CID 3587754) has the molecular formula C26H18ClN3O2S and a molecular weight of 471.97 g/mol. Its IUPAC name is N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide
PubChem CID3587754
Molecular FormulaC26H18ClN3O2S
Molecular Weight471.97 g/mol
Exact Mass471.08
IUPAC NameN-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)c(Cl)c1
InChIInChI=1S/C26H18ClN3O2S/c1-15-9-11-20(21(27)13-15)24(31)30-26(33)28-18-7-4-6-17(14-18)25-29-23-19-8-3-2-5-16(19)10-12-22(23)32-25/h2-14H,1H3,(H2,28,30,31,33)
InChIKeyMHKICXRMOYSAHG-UHFFFAOYSA-N
XLogP6.74
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.97
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 5038968
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide
CID 4566084
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-3,5-dichloro-2-methoxybenzamide
CID 39380434
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2,5-dichlorobenzamide
CID 39380118
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 2183818
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)naphthalene-1-carboxamide
CID 3314222
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide
CID 4590665
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-chlorobenzamide
CID 40619533
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 39380313
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-methoxybenzamide
CID 1047424
(E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6035813
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide
CID 39380150

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide?
The IUPAC name of N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide (CID 3587754) is N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide.
What is the SMILES notation for N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide?
The canonical SMILES for N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4c(ccc5ccccc54)o3)c2)c(Cl)c1.
What is the InChIKey of N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide?
The InChIKey is MHKICXRMOYSAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O2S/c1-15-9-11-20(21(27)13-15)24(31)30-26(33)28-18-7-4-6-17(14-18)25-29-23-19-8-3-2-5-16(19)10-12-22(23)32-25/h2-14H,1H3,(H2,28,30,31,33).
What are the key properties of N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide?
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide has a molecular weight of 471.97 g/mol, XLogP of 6.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide is sourced from PubChem (CID 3587754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).