[2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite

C14H15F2IN2O2S — CID 135169497

IUPAC[2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite
SMILESCOc1cc(OI)cc2sc(NC3CCCC(F)(F)C3)nc12
InChIInChI=1S/C14H15F2IN2O2S/c1-20-10-5-9(21-17)6-11-12(10)19-13(22-11)18-8-3-2-4-14(15,16)7-8/h5-6,8H,2-4,7H2,1H3,(H,18,19)
InChIKeyVVCLFEVFTSKGSC-UHFFFAOYSA-N
MW440.25 g/mol
LogP5.02
Rot. Bonds4

About [2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite

[2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite (PubChem CID 135169497) has the molecular formula C14H15F2IN2O2S and a molecular weight of 440.25 g/mol. Its IUPAC name is [2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite.

Molecular Properties

Compound Name[2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite
PubChem CID135169497
Molecular FormulaC14H15F2IN2O2S
Molecular Weight440.25 g/mol
Exact Mass439.99
IUPAC Name[2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite
SMILESCOc1cc(OI)cc2sc(NC3CCCC(F)(F)C3)nc12
InChIInChI=1S/C14H15F2IN2O2S/c1-20-10-5-9(21-17)6-11-12(10)19-13(22-11)18-8-3-2-4-14(15,16)7-8/h5-6,8H,2-4,7H2,1H3,(H,18,19)
InChIKeyVVCLFEVFTSKGSC-UHFFFAOYSA-N
XLogP5.02
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.25
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite?
The IUPAC name of [2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite (CID 135169497) is [2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite.
What is the SMILES notation for [2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite?
The canonical SMILES for [2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite is COc1cc(OI)cc2sc(NC3CCCC(F)(F)C3)nc12.
What is the InChIKey of [2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite?
The InChIKey is VVCLFEVFTSKGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2IN2O2S/c1-20-10-5-9(21-17)6-11-12(10)19-13(22-11)18-8-3-2-4-14(15,16)7-8/h5-6,8H,2-4,7H2,1H3,(H,18,19).
What are the key properties of [2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite?
[2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite has a molecular weight of 440.25 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl] hypoiodite is sourced from PubChem (CID 135169497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).