1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate

C13H8N2O5S — CID 847553

IUPAC1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H8N2O5S/c16-13(9-5-6-12(20-9)15(17)18)19-7-11-14-8-3-1-2-4-10(8)21-11/h1-6H,7H2
InChIKeyJMYJZUIPWFBXPI-UHFFFAOYSA-N
MW304.28 g/mol
LogP3.15
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate

1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate (PubChem CID 847553) has the molecular formula C13H8N2O5S and a molecular weight of 304.28 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate
PubChem CID847553
Molecular FormulaC13H8N2O5S
Molecular Weight304.28 g/mol
Exact Mass304.02
IUPAC Name1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H8N2O5S/c16-13(9-5-6-12(20-9)15(17)18)19-7-11-14-8-3-1-2-4-10(8)21-11/h1-6H,7H2
InChIKeyJMYJZUIPWFBXPI-UHFFFAOYSA-N
XLogP3.15
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 53.15
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

N-(1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 618279
1,3-Benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate
CID 4786418
[2-(1,3-Benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2350758
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2356238
1,3-Benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate
CID 2626079
2-(1,3-Benzothiazol-2-YL)-3-(5-nitro-2-furyl)acrylonitrile
CID 5769289
1,3-Benzothiazol-2-ylmethyl furan-2-carboxylate
CID 699696
[2-[(6-Nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-2-carboxylate
CID 2554820
1,3-Benzothiazol-2-ylmethyl 5-bromofuran-2-carboxylate
CID 5243999
N-(2-(methylthio)benzo[d]thiazol-6-yl)-5-nitrofuran-2-carboxamide
CID 2141427
[2-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2432361
Ethyl 5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]isoxazole-3-carboxylate
CID 44541762

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate (CID 847553) is 1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate is O=C(OCc1nc2ccccc2s1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate?
The InChIKey is JMYJZUIPWFBXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O5S/c16-13(9-5-6-12(20-9)15(17)18)19-7-11-14-8-3-1-2-4-10(8)21-11/h1-6H,7H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate?
1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate has a molecular weight of 304.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 847553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).