2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole

C12H8N2O3S2 — CID 826563

IUPAC2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(CSc2nc3ccccc3s2)o1
InChIInChI=1S/C12H8N2O3S2/c15-14(16)11-6-5-8(17-11)7-18-12-13-9-3-1-2-4-10(9)19-12/h1-6H,7H2
InChIKeyFDYOMQDFALMYKC-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.09
Rot. Bonds4

About 2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole

2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 826563) has the molecular formula C12H8N2O3S2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole
PubChem CID826563
Molecular FormulaC12H8N2O3S2
Molecular Weight292.34 g/mol
Exact Mass292.00
IUPAC Name2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(CSc2nc3ccccc3s2)o1
InChIInChI=1S/C12H8N2O3S2/c15-14(16)11-6-5-8(17-11)7-18-12-13-9-3-1-2-4-10(9)19-12/h1-6H,7H2
InChIKeyFDYOMQDFALMYKC-UHFFFAOYSA-N
XLogP4.09
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.09
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43768179
2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole
CID 4051083
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 57382660
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide
CID 63581701
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole
CID 3391492
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103
2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 2392422
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole (CID 826563) is 2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole is O=[N+]([O-])c1ccc(CSc2nc3ccccc3s2)o1.
What is the InChIKey of 2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is FDYOMQDFALMYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S2/c15-14(16)11-6-5-8(17-11)7-18-12-13-9-3-1-2-4-10(9)19-12/h1-6H,7H2.
What are the key properties of 2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole?
2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 292.34 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 826563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).