[2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate

C16H10FN3O2S — CID 91683600

IUPAC[2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C16H10FN3O2S/c17-11-3-1-10(2-4-11)16-20-13-7-12(5-6-14(13)22-16)19-15(21)8-23-9-18/h1-7H,8H2,(H,19,21)
InChIKeyABEZOCJAXMXPLX-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.79
Rot. Bonds4

About [2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate

[2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate (PubChem CID 91683600) has the molecular formula C16H10FN3O2S and a molecular weight of 327.34 g/mol. Its IUPAC name is [2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate
PubChem CID91683600
Molecular FormulaC16H10FN3O2S
Molecular Weight327.34 g/mol
Exact Mass327.05
IUPAC Name[2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C16H10FN3O2S/c17-11-3-1-10(2-4-11)16-20-13-7-12(5-6-14(13)22-16)19-15(21)8-23-9-18/h1-7H,8H2,(H,19,21)
InChIKeyABEZOCJAXMXPLX-UHFFFAOYSA-N
XLogP3.79
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl] thiocyanate
CID 91683582
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenyl)acetamide
CID 10982042
2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 17325114
2-cyano-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 168522173
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 746929
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 46230595
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-methylbenzamide
CID 801337
2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348156
2-chloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 91683535
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 21211482
2-phenyl-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 3013315
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 2208569

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate?
The IUPAC name of [2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate (CID 91683600) is [2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate is N#CSCC(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of [2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate?
The InChIKey is ABEZOCJAXMXPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O2S/c17-11-3-1-10(2-4-11)16-20-13-7-12(5-6-14(13)22-16)19-15(21)8-23-9-18/h1-7H,8H2,(H,19,21).
What are the key properties of [2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate?
[2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate has a molecular weight of 327.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate is sourced from PubChem (CID 91683600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).