(NE)-N-(1,2-benzoxazol-3-ylmethylidene)benzenesulfinamide

C14H10N2O2S — CID 12858383

IUPAC(NE)-N-(1,2-benzoxazol-3-ylmethylidene)benzenesulfinamide
SMILESO=S(/N=C/c1noc2ccccc12)c1ccccc1
InChIInChI=1S/C14H10N2O2S/c17-19(11-6-2-1-3-7-11)15-10-13-12-8-4-5-9-14(12)18-16-13/h1-10H/b15-10+
InChIKeyIXBZOZRTQYDPJL-XNTDXEJSSA-N
MW270.31 g/mol
LogP2.97
Rot. Bonds3

About (NE)-N-(1,2-benzoxazol-3-ylmethylidene)benzenesulfinamide

(NE)-N-(1,2-benzoxazol-3-ylmethylidene)benzenesulfinamide (PubChem CID 12858383) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is (NE)-N-(1,2-benzoxazol-3-ylmethylidene)benzenesulfinamide.

Molecular Properties

Compound Name(NE)-N-(1,2-benzoxazol-3-ylmethylidene)benzenesulfinamide
PubChem CID12858383
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name(NE)-N-(1,2-benzoxazol-3-ylmethylidene)benzenesulfinamide
SMILESO=S(/N=C/c1noc2ccccc12)c1ccccc1
InChIInChI=1S/C14H10N2O2S/c17-19(11-6-2-1-3-7-11)15-10-13-12-8-4-5-9-14(12)18-16-13/h1-10H/b15-10+
InChIKeyIXBZOZRTQYDPJL-XNTDXEJSSA-N
XLogP2.97
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-(furan-2-ylmethylidene)benzenesulfinamide
CID 177456242
(NE)-N-[(3,4,5-trimethoxyphenyl)methylidene]benzenesulfinamide
CID 135035394
(2E)-2-(1,2-benzoxazol-3-yl)-2-hydroxyiminoacetic acid
CID 135604901
1-(1,2-benzoxazol-3-yl)ethanesulfinamide
CID 166937430
3-[(sulfinoamino)methyl]-1,2-benzoxazole
CID 174481963
acetic acid;ethane;3-phenyl-1,2-benzoxazole
CID 143217944
N'-hydroxy-1,2-benzoxazole-3-carboximidamide
CID 136969995
methanamine;methane;3-phenyl-1,2-benzoxazole
CID 175235324
3-(bromomethyl)-1,2-benzoxazole
CID 3499189
3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid
CID 70129743
3-(3-bromopropyl)-1,2-benzoxazole
CID 118498285
3-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde
CID 18357528

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(1,2-benzoxazol-3-ylmethylidene)benzenesulfinamide?
The IUPAC name of (NE)-N-(1,2-benzoxazol-3-ylmethylidene)benzenesulfinamide (CID 12858383) is (NE)-N-(1,2-benzoxazol-3-ylmethylidene)benzenesulfinamide.
What is the SMILES notation for (NE)-N-(1,2-benzoxazol-3-ylmethylidene)benzenesulfinamide?
The canonical SMILES for (NE)-N-(1,2-benzoxazol-3-ylmethylidene)benzenesulfinamide is O=S(/N=C/c1noc2ccccc12)c1ccccc1.
What is the InChIKey of (NE)-N-(1,2-benzoxazol-3-ylmethylidene)benzenesulfinamide?
The InChIKey is IXBZOZRTQYDPJL-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H10N2O2S/c17-19(11-6-2-1-3-7-11)15-10-13-12-8-4-5-9-14(12)18-16-13/h1-10H/b15-10+.
What are the key properties of (NE)-N-(1,2-benzoxazol-3-ylmethylidene)benzenesulfinamide?
(NE)-N-(1,2-benzoxazol-3-ylmethylidene)benzenesulfinamide has a molecular weight of 270.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(1,2-benzoxazol-3-ylmethylidene)benzenesulfinamide is sourced from PubChem (CID 12858383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).