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

C23H18ClN3O2S — CID 2281369

IUPAC2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3o2)c(C)c1
InChIInChI=1S/C23H18ClN3O2S/c1-13-7-9-16(14(2)11-13)22-26-19-12-15(8-10-20(19)29-22)25-23(30)27-21(28)17-5-3-4-6-18(17)24/h3-12H,1-2H3,(H2,25,27,28,30)
InChIKeyIOFLWJIPSSGPRG-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.89
Rot. Bonds3

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

2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 2281369) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is 2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
PubChem CID2281369
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC Name2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3o2)c(C)c1
InChIInChI=1S/C23H18ClN3O2S/c1-13-7-9-16(14(2)11-13)22-26-19-12-15(8-10-20(19)29-22)25-23(30)27-21(28)17-5-3-4-6-18(17)24/h3-12H,1-2H3,(H2,25,27,28,30)
InChIKeyIOFLWJIPSSGPRG-UHFFFAOYSA-N
XLogP5.89
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.89
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

3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 121241160
N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 5120438
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 2279569
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide
CID 1009733
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
CID 1139490
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1346154
5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3276257
2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279735
N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4551519
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-iodobenzamide
CID 21213436
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 3951919
2-chloro-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1126393

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 2281369) is 2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3o2)c(C)c1.
What is the InChIKey of 2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The InChIKey is IOFLWJIPSSGPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c1-13-7-9-16(14(2)11-13)22-26-19-12-15(8-10-20(19)29-22)25-23(30)27-21(28)17-5-3-4-6-18(17)24/h3-12H,1-2H3,(H2,25,27,28,30).
What are the key properties of 2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 435.94 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 2281369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).