2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol

C14H11FINO3S — CID 146442299

IUPAC2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol
SMILESCN1c2ccccc2C(O)c2cc(F)c(I)cc2S1(=O)=O
InChIInChI=1S/C14H11FINO3S/c1-17-12-5-3-2-4-8(12)14(18)9-6-10(15)11(16)7-13(9)21(17,19)20/h2-7,14,18H,1H3
InChIKeyYEYLGOPMHJWXEA-UHFFFAOYSA-N
MW419.22 g/mol
LogP2.65
Rot. Bonds

About 2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol

2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol (PubChem CID 146442299) has the molecular formula C14H11FINO3S and a molecular weight of 419.22 g/mol. Its IUPAC name is 2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol.

Molecular Properties

Compound Name2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol
PubChem CID146442299
Molecular FormulaC14H11FINO3S
Molecular Weight419.22 g/mol
Exact Mass418.95
IUPAC Name2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol
SMILESCN1c2ccccc2C(O)c2cc(F)c(I)cc2S1(=O)=O
InChIInChI=1S/C14H11FINO3S/c1-17-12-5-3-2-4-8(12)14(18)9-6-10(15)11(16)7-13(9)21(17,19)20/h2-7,14,18H,1H3
InChIKeyYEYLGOPMHJWXEA-UHFFFAOYSA-N
XLogP2.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol?
The IUPAC name of 2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol (CID 146442299) is 2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol.
What is the SMILES notation for 2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol?
The canonical SMILES for 2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol is CN1c2ccccc2C(O)c2cc(F)c(I)cc2S1(=O)=O.
What is the InChIKey of 2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol?
The InChIKey is YEYLGOPMHJWXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FINO3S/c1-17-12-5-3-2-4-8(12)14(18)9-6-10(15)11(16)7-13(9)21(17,19)20/h2-7,14,18H,1H3.
What are the key properties of 2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol?
2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol has a molecular weight of 419.22 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol is sourced from PubChem (CID 146442299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).