[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate

C14H10N2O5S — CID 7120964

IUPAC[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])o1)c1nc2ccccc2s1
InChIInChI=1S/C14H10N2O5S/c1-8(13-15-9-4-2-3-5-11(9)22-13)20-14(17)10-6-7-12(21-10)16(18)19/h2-8H,1H3/t8-/m0/s1
InChIKeyMSRBTKIMIXGDIS-QMMMGPOBSA-N
MW318.31 g/mol
LogP3.72
Rot. Bonds4

About [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate (PubChem CID 7120964) has the molecular formula C14H10N2O5S and a molecular weight of 318.31 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate
PubChem CID7120964
Molecular FormulaC14H10N2O5S
Molecular Weight318.31 g/mol
Exact Mass318.03
IUPAC Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])o1)c1nc2ccccc2s1
InChIInChI=1S/C14H10N2O5S/c1-8(13-15-9-4-2-3-5-11(9)22-13)20-14(17)10-6-7-12(21-10)16(18)19/h2-8H,1H3/t8-/m0/s1
InChIKeyMSRBTKIMIXGDIS-QMMMGPOBSA-N
XLogP3.72
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate
CID 7120966
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362
(2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate
CID 16961796
[2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 18198734
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 9437293
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide
CID 19630916
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454907
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2510937
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate
CID 51939139
2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole
CID 4051083

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate (CID 7120964) is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate is C[C@H](OC(=O)c1ccc([N+](=O)[O-])o1)c1nc2ccccc2s1.
What is the InChIKey of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is MSRBTKIMIXGDIS-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H10N2O5S/c1-8(13-15-9-4-2-3-5-11(9)22-13)20-14(17)10-6-7-12(21-10)16(18)19/h2-8H,1H3/t8-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate?
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 318.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 7120964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).