2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate

C16H16IN3O2S — CID 5253316

IUPAC2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate
SMILESC[NH+]1CCc2c(sc3c2C(=O)NC(c2ccc([O-])c(I)c2)N3)C1
InChIInChI=1S/C16H16IN3O2S/c1-20-5-4-9-12(7-20)23-16-13(9)15(22)18-14(19-16)8-2-3-11(21)10(17)6-8/h2-3,6,14,19,21H,4-5,7H2,1H3,(H,18,22)
InChIKeyAGNYPNLUNNXBIL-UHFFFAOYSA-N
MW441.29 g/mol
LogP0.85
Rot. Bonds1

About 2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate

2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate (PubChem CID 5253316) has the molecular formula C16H16IN3O2S and a molecular weight of 441.29 g/mol. Its IUPAC name is 2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate.

Molecular Properties

Compound Name2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate
PubChem CID5253316
Molecular FormulaC16H16IN3O2S
Molecular Weight441.29 g/mol
Exact Mass441.00
IUPAC Name2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate
SMILESC[NH+]1CCc2c(sc3c2C(=O)NC(c2ccc([O-])c(I)c2)N3)C1
InChIInChI=1S/C16H16IN3O2S/c1-20-5-4-9-12(7-20)23-16-13(9)15(22)18-14(19-16)8-2-3-11(21)10(17)6-8/h2-3,6,14,19,21H,4-5,7H2,1H3,(H,18,22)
InChIKeyAGNYPNLUNNXBIL-UHFFFAOYSA-N
XLogP0.85
TPSA68.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate?
The IUPAC name of 2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate (CID 5253316) is 2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate.
What is the SMILES notation for 2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate?
The canonical SMILES for 2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate is C[NH+]1CCc2c(sc3c2C(=O)NC(c2ccc([O-])c(I)c2)N3)C1.
What is the InChIKey of 2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate?
The InChIKey is AGNYPNLUNNXBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN3O2S/c1-20-5-4-9-12(7-20)23-16-13(9)15(22)18-14(19-16)8-2-3-11(21)10(17)6-8/h2-3,6,14,19,21H,4-5,7H2,1H3,(H,18,22).
What are the key properties of 2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate?
2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate has a molecular weight of 441.29 g/mol, XLogP of 0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate is sourced from PubChem (CID 5253316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).