5-amino-3-(iodomethyl)-7-phenyl-2,3,4,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-6,8-dicarbonitrile;molecular iodine;iodide

C16H14I4N4S — CID 18529680

IUPAC5-amino-3-(iodomethyl)-7-phenyl-2,3,4,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-6,8-dicarbonitrile;molecular iodine;iodide
SMILESII.N#CC1=C(N)[NH+]2C(=C(C#N)C1c1ccccc1)SCC2CI.[I-]
InChIInChI=1S/C16H13IN4S.I2.HI/c17-6-11-9-22-16-13(8-19)14(10-4-2-1-3-5-10)12(7-18)15(20)21(11)16;1-2;/h1-5,11,14H,6,9,20H2;;1H
InChIKeyWUDFOWBZHHTUDC-UHFFFAOYSA-N
MW802.00 g/mol
LogP0.42
Rot. Bonds2

About 5-amino-3-(iodomethyl)-7-phenyl-2,3,4,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-6,8-dicarbonitrile;molecular iodine;iodide

5-amino-3-(iodomethyl)-7-phenyl-2,3,4,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-6,8-dicarbonitrile;molecular iodine;iodide (PubChem CID 18529680) has the molecular formula C16H14I4N4S and a molecular weight of 802.00 g/mol. Its IUPAC name is 5-amino-3-(iodomethyl)-7-phenyl-2,3,4,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-6,8-dicarbonitrile;molecular iodine;iodide.

Molecular Properties

Compound Name5-amino-3-(iodomethyl)-7-phenyl-2,3,4,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-6,8-dicarbonitrile;molecular iodine;iodide
PubChem CID18529680
Molecular FormulaC16H14I4N4S
Molecular Weight802.00 g/mol
Exact Mass801.71
IUPAC Name5-amino-3-(iodomethyl)-7-phenyl-2,3,4,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-6,8-dicarbonitrile;molecular iodine;iodide
SMILESII.N#CC1=C(N)[NH+]2C(=C(C#N)C1c1ccccc1)SCC2CI.[I-]
InChIInChI=1S/C16H13IN4S.I2.HI/c17-6-11-9-22-16-13(8-19)14(10-4-2-1-3-5-10)12(7-18)15(20)21(11)16;1-2;/h1-5,11,14H,6,9,20H2;;1H
InChIKeyWUDFOWBZHHTUDC-UHFFFAOYSA-N
XLogP0.42
TPSA78.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500802.00
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(iodomethyl)-7-phenyl-2,3,4,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-6,8-dicarbonitrile;molecular iodine;iodide?
The IUPAC name of 5-amino-3-(iodomethyl)-7-phenyl-2,3,4,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-6,8-dicarbonitrile;molecular iodine;iodide (CID 18529680) is 5-amino-3-(iodomethyl)-7-phenyl-2,3,4,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-6,8-dicarbonitrile;molecular iodine;iodide.
What is the SMILES notation for 5-amino-3-(iodomethyl)-7-phenyl-2,3,4,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-6,8-dicarbonitrile;molecular iodine;iodide?
The canonical SMILES for 5-amino-3-(iodomethyl)-7-phenyl-2,3,4,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-6,8-dicarbonitrile;molecular iodine;iodide is II.N#CC1=C(N)[NH+]2C(=C(C#N)C1c1ccccc1)SCC2CI.[I-].
What is the InChIKey of 5-amino-3-(iodomethyl)-7-phenyl-2,3,4,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-6,8-dicarbonitrile;molecular iodine;iodide?
The InChIKey is WUDFOWBZHHTUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN4S.I2.HI/c17-6-11-9-22-16-13(8-19)14(10-4-2-1-3-5-10)12(7-18)15(20)21(11)16;1-2;/h1-5,11,14H,6,9,20H2;;1H.
What are the key properties of 5-amino-3-(iodomethyl)-7-phenyl-2,3,4,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-6,8-dicarbonitrile;molecular iodine;iodide?
5-amino-3-(iodomethyl)-7-phenyl-2,3,4,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-6,8-dicarbonitrile;molecular iodine;iodide has a molecular weight of 802.00 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(iodomethyl)-7-phenyl-2,3,4,7-tetrahydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-6,8-dicarbonitrile;molecular iodine;iodide is sourced from PubChem (CID 18529680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).