(1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol

C10H7N3O3S — CID 143408391

IUPAC(1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol
SMILESO=[N+]([O-])/C(S)=C/C=C/c1nc2cnccc2o1
InChIInChI=1S/C10H7N3O3S/c14-13(15)10(17)3-1-2-9-12-7-6-11-5-4-8(7)16-9/h1-6,17H/b2-1+,10-3-
InChIKeyREKXYWWFYSLBCB-BNHHILBFSA-N
MW249.25 g/mol
LogP2.28
Rot. Bonds3

About (1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol

(1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol (PubChem CID 143408391) has the molecular formula C10H7N3O3S and a molecular weight of 249.25 g/mol. Its IUPAC name is (1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol
PubChem CID143408391
Molecular FormulaC10H7N3O3S
Molecular Weight249.25 g/mol
Exact Mass249.02
IUPAC Name(1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol
SMILESO=[N+]([O-])/C(S)=C/C=C/c1nc2cnccc2o1
InChIInChI=1S/C10H7N3O3S/c14-13(15)10(17)3-1-2-9-12-7-6-11-5-4-8(7)16-9/h1-6,17H/b2-1+,10-3-
InChIKeyREKXYWWFYSLBCB-BNHHILBFSA-N
XLogP2.28
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1Z,3E)-5-[(3-amino-4-pyridinyl)sulfanyl]-1-nitropenta-1,3-diene-1-thiol
CID 143408863
2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
CID 155553595
tert-butyl 4-[2-([1,3]oxazolo[4,5-c]pyridin-2-yl)ethenyl]piperidine-1-carboxylate
CID 68946388
2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzoxazole
CID 5377707
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzoxazole
CID 14738165
(E)-3-(1,3-benzoxazol-2-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471728
N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine
CID 86008495
2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol
CID 135689520
2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole
CID 177389035
2-(4-nitrophenyl)-[1,3]oxazolo[5,4-c]pyridine
CID 59680062
[1,3]oxazolo[4,5-c]pyridin-2-yl(piperidin-1-yl)methanone
CID 177213869
2-(5-nitrothiophen-2-yl)-[1,3]oxazolo[5,4-c]pyridine
CID 59679932

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol?
The IUPAC name of (1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol (CID 143408391) is (1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol?
The canonical SMILES for (1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol is O=[N+]([O-])/C(S)=C/C=C/c1nc2cnccc2o1.
What is the InChIKey of (1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol?
The InChIKey is REKXYWWFYSLBCB-BNHHILBFSA-N. The full InChI is InChI=1S/C10H7N3O3S/c14-13(15)10(17)3-1-2-9-12-7-6-11-5-4-8(7)16-9/h1-6,17H/b2-1+,10-3-.
What are the key properties of (1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol?
(1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol has a molecular weight of 249.25 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-nitro-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)buta-1,3-diene-1-thiol is sourced from PubChem (CID 143408391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).