2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide

C24H20ClN3O3S — CID 135717999

IUPAC2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
SMILESCc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)cc3O)nc2c1
InChIInChI=1S/C24H20ClN3O3S/c1-13-9-14(2)22-19(10-13)27-23(31-22)18-8-7-17(12-20(18)29)26-24(32)28-21(30)11-15-3-5-16(25)6-4-15/h3-10,12,29H,11H2,1-2H3,(H2,26,28,30,32)
InChIKeyZWUVWGWESCQRJD-UHFFFAOYSA-N
MW465.96 g/mol
LogP5.53
Rot. Bonds4

About 2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide

2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide (PubChem CID 135717999) has the molecular formula C24H20ClN3O3S and a molecular weight of 465.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
PubChem CID135717999
Molecular FormulaC24H20ClN3O3S
Molecular Weight465.96 g/mol
Exact Mass465.09
IUPAC Name2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
SMILESCc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)cc3O)nc2c1
InChIInChI=1S/C24H20ClN3O3S/c1-13-9-14(2)22-19(10-13)27-23(31-22)18-8-7-17(12-20(18)29)26-24(32)28-21(30)11-15-3-5-16(25)6-4-15/h3-10,12,29H,11H2,1-2H3,(H2,26,28,30,32)
InChIKeyZWUVWGWESCQRJD-UHFFFAOYSA-N
XLogP5.53
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide 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

3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 137118495
N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 135717985
N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]acetamide
CID 711630
N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4620784
4-chloro-N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylpentanamide
CID 4510751
N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
CID 2237841
4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2270625
3,5-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 137118511
N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 135648643
3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
CID 135775737
4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859406
2-(2,4-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859403

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide (CID 135717999) is 2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide is Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)cc3O)nc2c1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide?
The InChIKey is ZWUVWGWESCQRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S/c1-13-9-14(2)22-19(10-13)27-23(31-22)18-8-7-17(12-20(18)29)26-24(32)28-21(30)11-15-3-5-16(25)6-4-15/h3-10,12,29H,11H2,1-2H3,(H2,26,28,30,32).
What are the key properties of 2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide?
2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide has a molecular weight of 465.96 g/mol, XLogP of 5.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide is sourced from PubChem (CID 135717999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).