5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole

C13H7ClN2O3S2 — CID 16581789

IUPAC5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(/C=C/Sc2nc3cc(Cl)ccc3s2)o1
InChIInChI=1S/C13H7ClN2O3S2/c14-8-1-3-11-10(7-8)15-13(21-11)20-6-5-9-2-4-12(19-9)16(17)18/h1-7H/b6-5+
InChIKeyJJCWOVOAFNOPCT-AATRIKPKSA-N
MW338.80 g/mol
LogP5.21
Rot. Bonds4

About 5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole

5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole (PubChem CID 16581789) has the molecular formula C13H7ClN2O3S2 and a molecular weight of 338.80 g/mol. Its IUPAC name is 5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole
PubChem CID16581789
Molecular FormulaC13H7ClN2O3S2
Molecular Weight338.80 g/mol
Exact Mass337.96
IUPAC Name5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(/C=C/Sc2nc3cc(Cl)ccc3s2)o1
InChIInChI=1S/C13H7ClN2O3S2/c14-8-1-3-11-10(7-8)15-13(21-11)20-6-5-9-2-4-12(19-9)16(17)18/h1-7H/b6-5+
InChIKeyJJCWOVOAFNOPCT-AATRIKPKSA-N
XLogP5.21
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.80
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole (CID 16581789) is 5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole is O=[N+]([O-])c1ccc(/C=C/Sc2nc3cc(Cl)ccc3s2)o1.
What is the InChIKey of 5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole?
The InChIKey is JJCWOVOAFNOPCT-AATRIKPKSA-N. The full InChI is InChI=1S/C13H7ClN2O3S2/c14-8-1-3-11-10(7-8)15-13(21-11)20-6-5-9-2-4-12(19-9)16(17)18/h1-7H/b6-5+.
What are the key properties of 5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole?
5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole has a molecular weight of 338.80 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 16581789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).