2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid

C11H11N5O4S — CID 12038853

IUPAC2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1cccc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C11H11N5O4S/c17-9(18)5-15(6-10(19)20)7-2-1-3-8(4-7)16-11(21)12-13-14-16/h1-4H,5-6H2,(H,17,18)(H,19,20)(H,12,14,21)
InChIKeyQBVMGIRDPQJVIS-UHFFFAOYSA-N
MW309.31 g/mol
LogP0.30
Rot. Bonds6

About 2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid

2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid (PubChem CID 12038853) has the molecular formula C11H11N5O4S and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid
PubChem CID12038853
Molecular FormulaC11H11N5O4S
Molecular Weight309.31 g/mol
Exact Mass309.05
IUPAC Name2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1cccc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C11H11N5O4S/c17-9(18)5-15(6-10(19)20)7-2-1-3-8(4-7)16-11(21)12-13-14-16/h1-4H,5-6H2,(H,17,18)(H,19,20)(H,12,14,21)
InChIKeyQBVMGIRDPQJVIS-UHFFFAOYSA-N
XLogP0.30
TPSA124.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid (CID 12038853) is 2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid is O=C(O)CN(CC(=O)O)c1cccc(-n2[nH]nnc2=S)c1.
What is the InChIKey of 2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid?
The InChIKey is QBVMGIRDPQJVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4S/c17-9(18)5-15(6-10(19)20)7-2-1-3-8(4-7)16-11(21)12-13-14-16/h1-4H,5-6H2,(H,17,18)(H,19,20)(H,12,14,21).
What are the key properties of 2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid?
2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid has a molecular weight of 309.31 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid is sourced from PubChem (CID 12038853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).