2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid

C12H14AsN5O4S — CID 157270156

IUPAC2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
SMILESC[As](O)c1ccc(NC(=O)CSc2nnnn2CC(=O)O)cc1
InChIInChI=1S/C12H14AsN5O4S/c1-13(22)8-2-4-9(5-3-8)14-10(19)7-23-12-15-16-17-18(12)6-11(20)21/h2-5,22H,6-7H2,1H3,(H,14,19)(H,20,21)
InChIKeyANBVKQDABBBRLW-UHFFFAOYSA-N
MW399.26 g/mol
LogP-0.69
Rot. Bonds7

About 2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid

2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid (PubChem CID 157270156) has the molecular formula C12H14AsN5O4S and a molecular weight of 399.26 g/mol. Its IUPAC name is 2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
PubChem CID157270156
Molecular FormulaC12H14AsN5O4S
Molecular Weight399.26 g/mol
Exact Mass399.00
IUPAC Name2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
SMILESC[As](O)c1ccc(NC(=O)CSc2nnnn2CC(=O)O)cc1
InChIInChI=1S/C12H14AsN5O4S/c1-13(22)8-2-4-9(5-3-8)14-10(19)7-23-12-15-16-17-18(12)6-11(20)21/h2-5,22H,6-7H2,1H3,(H,14,19)(H,20,21)
InChIKeyANBVKQDABBBRLW-UHFFFAOYSA-N
XLogP-0.69
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylacetamide
CID 1239751
2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
CID 5302586
N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 16648821
N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9150680
5-[[5-amino-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-6-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-4-oxohexanoic acid;2-[(5-amino-4-oxopentanoyl)amino]-3-[2-(2-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoic acid;2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
CID 161460906
N-[3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 3169643
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
CID 55462827
4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 126176124
N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-2-(1-ethyltetrazol-5-yl)sulfanylacetamide
CID 49152046
N-[4-(diethylamino)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 3615149
N-(4-tert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 982894
N-(4-ethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 555650

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid (CID 157270156) is 2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid is C[As](O)c1ccc(NC(=O)CSc2nnnn2CC(=O)O)cc1.
What is the InChIKey of 2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The InChIKey is ANBVKQDABBBRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14AsN5O4S/c1-13(22)8-2-4-9(5-3-8)14-10(19)7-23-12-15-16-17-18(12)6-11(20)21/h2-5,22H,6-7H2,1H3,(H,14,19)(H,20,21).
What are the key properties of 2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid has a molecular weight of 399.26 g/mol, XLogP of -0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid is sourced from PubChem (CID 157270156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).