4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid

C11H10N2O4S2 — CID 5177275

IUPAC4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C11H10N2O4S2/c14-10(15)2-1-5-18-11-12-8-4-3-7(13(16)17)6-9(8)19-11/h3-4,6H,1-2,5H2,(H,14,15)
InChIKeyWMVWVHRAIXKTED-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.16
Rot. Bonds6

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

4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid (PubChem CID 5177275) has the molecular formula C11H10N2O4S2 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
PubChem CID5177275
Molecular FormulaC11H10N2O4S2
Molecular Weight298.34 g/mol
Exact Mass298.01
IUPAC Name4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C11H10N2O4S2/c14-10(15)2-1-5-18-11-12-8-4-3-7(13(16)17)6-9(8)19-11/h3-4,6H,1-2,5H2,(H,14,15)
InChIKeyWMVWVHRAIXKTED-UHFFFAOYSA-N
XLogP3.16
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid
CID 13491155
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 57063491
2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid
CID 57019863
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid
CID 2852708
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2433577
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2434623
N-(2-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1121361

Frequently Asked Questions

What is the IUPAC name of 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid (CID 5177275) is 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid is O=C(O)CCCSc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is WMVWVHRAIXKTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S2/c14-10(15)2-1-5-18-11-12-8-4-3-7(13(16)17)6-9(8)19-11/h3-4,6H,1-2,5H2,(H,14,15).
What are the key properties of 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid?
4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 5177275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).