2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid

C10H6N6O4S2 — CID 57019863

IUPAC2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid
SMILESO=C(O)CC1(Sc2nc3ccc([N+](=O)[O-])cc3s2)N=NN=N1
InChIInChI=1S/C10H6N6O4S2/c17-8(18)4-10(12-14-15-13-10)22-9-11-6-2-1-5(16(19)20)3-7(6)21-9/h1-3H,4H2,(H,17,18)
InChIKeyISNLVBBUFITYDP-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.26
Rot. Bonds5

About 2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid

2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid (PubChem CID 57019863) has the molecular formula C10H6N6O4S2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid
PubChem CID57019863
Molecular FormulaC10H6N6O4S2
Molecular Weight338.33 g/mol
Exact Mass337.99
IUPAC Name2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid
SMILESO=C(O)CC1(Sc2nc3ccc([N+](=O)[O-])cc3s2)N=NN=N1
InChIInChI=1S/C10H6N6O4S2/c17-8(18)4-10(12-14-15-13-10)22-9-11-6-2-1-5(16(19)20)3-7(6)21-9/h1-3H,4H2,(H,17,18)
InChIKeyISNLVBBUFITYDP-UHFFFAOYSA-N
XLogP3.26
TPSA142.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
CID 5177275
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
(2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one
CID 8916219
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
sodium 6-nitro-1,3-benzothiazole-2-carboxylate
CID 141165139
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2108235
3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid
CID 2852708
N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854193
N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2434623

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid?
The IUPAC name of 2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid (CID 57019863) is 2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid?
The canonical SMILES for 2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid is O=C(O)CC1(Sc2nc3ccc([N+](=O)[O-])cc3s2)N=NN=N1.
What is the InChIKey of 2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid?
The InChIKey is ISNLVBBUFITYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N6O4S2/c17-8(18)4-10(12-14-15-13-10)22-9-11-6-2-1-5(16(19)20)3-7(6)21-9/h1-3H,4H2,(H,17,18).
What are the key properties of 2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid?
2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid has a molecular weight of 338.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]tetrazol-5-yl]acetic acid is sourced from PubChem (CID 57019863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).