N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide

C23H19N3O3S — CID 2237841

IUPACN-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
SMILESCc1ccc2nc(-c3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3O)oc2c1
InChIInChI=1S/C23H19N3O3S/c1-14-7-10-18-20(11-14)29-22(25-18)17-9-8-16(13-19(17)27)24-23(30)26-21(28)12-15-5-3-2-4-6-15/h2-11,13,27H,12H2,1H3,(H2,24,26,28,30)
InChIKeyYQYBVUXRQGSNNY-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.56
Rot. Bonds4

About N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide

N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 2237841) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
PubChem CID2237841
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC NameN-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
SMILESCc1ccc2nc(-c3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3O)oc2c1
InChIInChI=1S/C23H19N3O3S/c1-14-7-10-18-20(11-14)29-22(25-18)17-9-8-16(13-19(17)27)24-23(30)26-21(28)12-15-5-3-2-4-6-15/h2-11,13,27H,12H2,1H3,(H2,24,26,28,30)
InChIKeyYQYBVUXRQGSNNY-UHFFFAOYSA-N
XLogP4.56
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 135775696
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1207653
N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 135717959
2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 135717999
N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 135745221
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 137066842
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 1048098
N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-2-phenylacetamide
CID 9322566
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
CID 17100328
5-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 137066939
4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 135775814
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]pentanamide
CID 137156665

Frequently Asked Questions

What is the IUPAC name of N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide (CID 2237841) is N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide is Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3O)oc2c1.
What is the InChIKey of N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is YQYBVUXRQGSNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-14-7-10-18-20(11-14)29-22(25-18)17-9-8-16(13-19(17)27)24-23(30)26-21(28)12-15-5-3-2-4-6-15/h2-11,13,27H,12H2,1H3,(H2,24,26,28,30).
What are the key properties of N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 417.49 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 2237841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).