6-nitro-1,3-benzothiazole-2-carbaldehyde

C8H4N2O3S — CID 20510506

IUPAC6-nitro-1,3-benzothiazole-2-carbaldehyde
SMILESO=Cc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C8H4N2O3S/c11-4-8-9-6-2-1-5(10(12)13)3-7(6)14-8/h1-4H
InChIKeyCLBAHSMUCIURDP-UHFFFAOYSA-N
MW208.20 g/mol
LogP2.02
Rot. Bonds2

About 6-nitro-1,3-benzothiazole-2-carbaldehyde

6-nitro-1,3-benzothiazole-2-carbaldehyde (PubChem CID 20510506) has the molecular formula C8H4N2O3S and a molecular weight of 208.20 g/mol. Its IUPAC name is 6-nitro-1,3-benzothiazole-2-carbaldehyde.

Molecular Properties

Compound Name6-nitro-1,3-benzothiazole-2-carbaldehyde
PubChem CID20510506
Molecular FormulaC8H4N2O3S
Molecular Weight208.20 g/mol
Exact Mass207.99
IUPAC Name6-nitro-1,3-benzothiazole-2-carbaldehyde
SMILESO=Cc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C8H4N2O3S/c11-4-8-9-6-2-1-5(10(12)13)3-7(6)14-8/h1-4H
InChIKeyCLBAHSMUCIURDP-UHFFFAOYSA-N
XLogP2.02
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135734491
2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5034143
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-6-nitro-1,3-benzothiazole
CID 27113727
sodium 6-nitro-1,3-benzothiazole-2-carboxylate
CID 141165139
4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 3302488
CID 166555407
CID 166555407
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 8861144
1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 63665732
(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
CID 71522068

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1,3-benzothiazole-2-carbaldehyde?
The IUPAC name of 6-nitro-1,3-benzothiazole-2-carbaldehyde (CID 20510506) is 6-nitro-1,3-benzothiazole-2-carbaldehyde.
What is the SMILES notation for 6-nitro-1,3-benzothiazole-2-carbaldehyde?
The canonical SMILES for 6-nitro-1,3-benzothiazole-2-carbaldehyde is O=Cc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 6-nitro-1,3-benzothiazole-2-carbaldehyde?
The InChIKey is CLBAHSMUCIURDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O3S/c11-4-8-9-6-2-1-5(10(12)13)3-7(6)14-8/h1-4H.
What are the key properties of 6-nitro-1,3-benzothiazole-2-carbaldehyde?
6-nitro-1,3-benzothiazole-2-carbaldehyde has a molecular weight of 208.20 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,3-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 20510506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).