4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid

C16H10N2O4S — CID 3302488

IUPAC4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(C=Cc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C16H10N2O4S/c19-16(20)11-4-1-10(2-5-11)3-8-15-17-13-7-6-12(18(21)22)9-14(13)23-15/h1-9H,(H,19,20)
InChIKeyHGYBTSUIRDTUSW-UHFFFAOYSA-N
MW326.33 g/mol
LogP4.07
Rot. Bonds4

About 4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid

4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid (PubChem CID 3302488) has the molecular formula C16H10N2O4S and a molecular weight of 326.33 g/mol. Its IUPAC name is 4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
PubChem CID3302488
Molecular FormulaC16H10N2O4S
Molecular Weight326.33 g/mol
Exact Mass326.04
IUPAC Name4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(C=Cc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C16H10N2O4S/c19-16(20)11-4-1-10(2-5-11)3-8-15-17-13-7-6-12(18(21)22)9-14(13)23-15/h1-9H,(H,19,20)
InChIKeyHGYBTSUIRDTUSW-UHFFFAOYSA-N
XLogP4.07
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
4-[4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]morpholine
CID 8685617
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135734491
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
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
(4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
CID 137089544
2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 4560944
2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide
CID 6212738
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 58342056

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid (CID 3302488) is 4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid is O=C(O)c1ccc(C=Cc2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of 4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid?
The InChIKey is HGYBTSUIRDTUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4S/c19-16(20)11-4-1-10(2-5-11)3-8-15-17-13-7-6-12(18(21)22)9-14(13)23-15/h1-9H,(H,19,20).
What are the key properties of 4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid?
4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid has a molecular weight of 326.33 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 3302488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).