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

C24H19Cl2N3O3S — CID 121241160

IUPAC3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4C)nc3c2)cc1Cl
InChIInChI=1S/C24H19Cl2N3O3S/c1-12-4-6-16(13(2)8-12)23-28-19-11-15(5-7-20(19)32-23)27-24(33)29-22(30)14-9-17(25)21(31-3)18(26)10-14/h4-11H,1-3H3,(H2,27,29,30,33)
InChIKeyCVSMJUSQUUWOGI-UHFFFAOYSA-N
MW500.41 g/mol
LogP6.55
Rot. Bonds4

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

3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide (PubChem CID 121241160) has the molecular formula C24H19Cl2N3O3S and a molecular weight of 500.41 g/mol. Its IUPAC name is 3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
PubChem CID121241160
Molecular FormulaC24H19Cl2N3O3S
Molecular Weight500.41 g/mol
Exact Mass499.05
IUPAC Name3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4C)nc3c2)cc1Cl
InChIInChI=1S/C24H19Cl2N3O3S/c1-12-4-6-16(13(2)8-12)23-28-19-11-15(5-7-20(19)32-23)27-24(33)29-22(30)14-9-17(25)21(31-3)18(26)10-14/h4-11H,1-3H3,(H2,27,29,30,33)
InChIKeyCVSMJUSQUUWOGI-UHFFFAOYSA-N
XLogP6.55
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide 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

2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2281369
N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4551519
N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 5120438
3,5-dichloro-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 17314643
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17115130
5-bromo-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide
CID 4521394
3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17104608
3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 2281879
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 2279569
N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 43914063
5-bromo-N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3417266
5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3276257

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide (CID 121241160) is 3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide is COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4C)nc3c2)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is CVSMJUSQUUWOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O3S/c1-12-4-6-16(13(2)8-12)23-28-19-11-15(5-7-20(19)32-23)27-24(33)29-22(30)14-9-17(25)21(31-3)18(26)10-14/h4-11H,1-3H3,(H2,27,29,30,33).
What are the key properties of 3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide?
3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 500.41 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 121241160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).