N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide

C22H17N3O4S — CID 1207653

IUPACN-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1
InChIInChI=1S/C22H17N3O4S/c26-18-12-14(10-11-16(18)21-24-17-8-4-5-9-19(17)29-21)23-22(30)25-20(27)13-28-15-6-2-1-3-7-15/h1-12,26H,13H2,(H2,23,25,27,30)
InChIKeyMKWRXKUODGXDGN-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.09
Rot. Bonds5

About N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide

N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide (PubChem CID 1207653) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
PubChem CID1207653
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC NameN-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1
InChIInChI=1S/C22H17N3O4S/c26-18-12-14(10-11-16(18)21-24-17-8-4-5-9-19(17)29-21)23-22(30)25-20(27)13-28-15-6-2-1-3-7-15/h1-12,26H,13H2,(H2,23,25,27,30)
InChIKeyMKWRXKUODGXDGN-UHFFFAOYSA-N
XLogP4.09
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-phenoxyacetamide
CID 1123594
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-(4-bromophenoxy)acetamide
CID 1362317
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 5259184
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 1345433
N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 4533437
N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
CID 2237841
(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 137153635
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1346800
(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 2187119
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 2903862
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 4632264
N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 3480130

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide (CID 1207653) is N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1.
What is the InChIKey of N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide?
The InChIKey is MKWRXKUODGXDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c26-18-12-14(10-11-16(18)21-24-17-8-4-5-9-19(17)29-21)23-22(30)25-20(27)13-28-15-6-2-1-3-7-15/h1-12,26H,13H2,(H2,23,25,27,30).
What are the key properties of N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide?
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide has a molecular weight of 419.46 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 1207653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).