2-[6-[[[(3-methylsulfanylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione

C24H19N7O3S — CID 86653143

IUPAC2-[6-[[[(3-methylsulfanylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione
SMILESCSc1cccc(C(=NOCc2cccc(N3C(=O)c4ccccc4C3=O)n2)c2nnnn2C)c1
InChIInChI=1S/C24H19N7O3S/c1-30-22(26-28-29-30)21(15-7-5-9-17(13-15)35-2)27-34-14-16-8-6-12-20(25-16)31-23(32)18-10-3-4-11-19(18)24(31)33/h3-13H,14H2,1-2H3
InChIKeyCGAFUFBOSYRKOT-UHFFFAOYSA-N
MW485.53 g/mol
LogP3.10
Rot. Bonds7

About 2-[6-[[[(3-methylsulfanylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione

2-[6-[[[(3-methylsulfanylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione (PubChem CID 86653143) has the molecular formula C24H19N7O3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-[6-[[[(3-methylsulfanylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[[[(3-methylsulfanylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione
PubChem CID86653143
Molecular FormulaC24H19N7O3S
Molecular Weight485.53 g/mol
Exact Mass485.13
IUPAC Name2-[6-[[[(3-methylsulfanylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione
SMILESCSc1cccc(C(=NOCc2cccc(N3C(=O)c4ccccc4C3=O)n2)c2nnnn2C)c1
InChIInChI=1S/C24H19N7O3S/c1-30-22(26-28-29-30)21(15-7-5-9-17(13-15)35-2)27-34-14-16-8-6-12-20(25-16)31-23(32)18-10-3-4-11-19(18)24(31)33/h3-13H,14H2,1-2H3
InChIKeyCGAFUFBOSYRKOT-UHFFFAOYSA-N
XLogP3.10
TPSA115.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[(3-methylsulfanylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[[[(3-methylsulfanylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione (CID 86653143) is 2-[6-[[[(3-methylsulfanylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[[[(3-methylsulfanylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[[[(3-methylsulfanylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione is CSc1cccc(C(=NOCc2cccc(N3C(=O)c4ccccc4C3=O)n2)c2nnnn2C)c1.
What is the InChIKey of 2-[6-[[[(3-methylsulfanylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione?
The InChIKey is CGAFUFBOSYRKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O3S/c1-30-22(26-28-29-30)21(15-7-5-9-17(13-15)35-2)27-34-14-16-8-6-12-20(25-16)31-23(32)18-10-3-4-11-19(18)24(31)33/h3-13H,14H2,1-2H3.
What are the key properties of 2-[6-[[[(3-methylsulfanylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione?
2-[6-[[[(3-methylsulfanylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione has a molecular weight of 485.53 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[[(3-methylsulfanylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione is sourced from PubChem (CID 86653143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).