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

C20H13N3O2S — CID 91683582

IUPAC[2-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1
InChIInChI=1S/C20H13N3O2S/c21-12-26-11-19(24)22-14-8-9-18-17(10-14)23-20(25-18)16-7-3-5-13-4-1-2-6-15(13)16/h1-10H,11H2,(H,22,24)
InChIKeyXKDXBWBHFFSBBV-UHFFFAOYSA-N
MW359.41 g/mol
LogP4.80
Rot. Bonds4

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

[2-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl] thiocyanate (PubChem CID 91683582) has the molecular formula C20H13N3O2S and a molecular weight of 359.41 g/mol. Its IUPAC name is [2-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl] thiocyanate
PubChem CID91683582
Molecular FormulaC20H13N3O2S
Molecular Weight359.41 g/mol
Exact Mass359.07
IUPAC Name[2-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl] thiocyanate
SMILESN#CSCC(=O)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1
InChIInChI=1S/C20H13N3O2S/c21-12-26-11-19(24)22-14-8-9-18-17(10-14)23-20(25-18)16-7-3-5-13-4-1-2-6-15(13)16/h1-10H,11H2,(H,22,24)
InChIKeyXKDXBWBHFFSBBV-UHFFFAOYSA-N
XLogP4.80
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 54.80
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

N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)naphthalene-1-carboxamide
CID 3117204
[2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate
CID 91683600
2-(4-ethylphenoxy)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide
CID 4595683
5-bromo-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)furan-2-carboxamide
CID 1142575
[2-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-2-oxoethyl] thiocyanate
CID 91683744
3-chloro-4-methyl-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)benzamide
CID 3556146
2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 17316597
N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]butanamide
CID 952231
2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide
CID 3668874
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2-methylphenoxy)acetamide
CID 21213263
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318807
N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-naphthalen-1-yloxyacetamide
CID 21214904

Frequently Asked Questions

What is the IUPAC name of [2-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl] thiocyanate?
The IUPAC name of [2-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl] thiocyanate (CID 91683582) is [2-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl] thiocyanate is N#CSCC(=O)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1.
What is the InChIKey of [2-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl] thiocyanate?
The InChIKey is XKDXBWBHFFSBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2S/c21-12-26-11-19(24)22-14-8-9-18-17(10-14)23-20(25-18)16-7-3-5-13-4-1-2-6-15(13)16/h1-10H,11H2,(H,22,24).
What are the key properties of [2-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl] thiocyanate?
[2-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl] thiocyanate has a molecular weight of 359.41 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl] thiocyanate is sourced from PubChem (CID 91683582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).