N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

C22H14FN3O4S — CID 3994268

IUPACN-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H14FN3O4S/c23-15-4-2-1-3-14(15)21-25-16-10-13(6-8-17(16)30-21)24-22(31)26-20(27)12-5-7-18-19(9-12)29-11-28-18/h1-10H,11H2,(H2,24,26,27,31)
InChIKeyJGCPMZBPXATHOJ-UHFFFAOYSA-N
MW435.44 g/mol
LogP4.49
Rot. Bonds3

About N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3994268) has the molecular formula C22H14FN3O4S and a molecular weight of 435.44 g/mol. Its IUPAC name is N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3994268
Molecular FormulaC22H14FN3O4S
Molecular Weight435.44 g/mol
Exact Mass435.07
IUPAC NameN-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H14FN3O4S/c23-15-4-2-1-3-14(15)21-25-16-10-13(6-8-17(16)30-21)24-22(31)26-20(27)12-5-7-18-19(9-12)29-11-28-18/h1-10H,11H2,(H2,24,26,27,31)
InChIKeyJGCPMZBPXATHOJ-UHFFFAOYSA-N
XLogP4.49
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3237758
N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3292658
N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4551519
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
CID 1136344
5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 5104424
5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide
CID 1017567
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide
CID 1009733
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
CID 21215308
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 135950429
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 3460045
2-fluoro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2244594
3,4-dichloro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3952497

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 3994268) is N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JGCPMZBPXATHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3O4S/c23-15-4-2-1-3-14(15)21-25-16-10-13(6-8-17(16)30-21)24-22(31)26-20(27)12-5-7-18-19(9-12)29-11-28-18/h1-10H,11H2,(H2,24,26,27,31).
What are the key properties of N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 435.44 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3994268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).