(2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide

C12H11IN2O2S — CID 135881782

IUPAC(2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide
SMILESCC(=O)Oc1cccc2c1Cc1sc(N)[nH+]c1-2.[I-]
InChIInChI=1S/C12H10N2O2S.HI/c1-6(15)16-9-4-2-3-7-8(9)5-10-11(7)14-12(13)17-10;/h2-4H,5H2,1H3,(H2,13,14);1H
InChIKeyOYFWSJUVLXBPKC-UHFFFAOYSA-N
MW374.20 g/mol
LogP-1.36
Rot. Bonds1

About (2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide

(2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide (PubChem CID 135881782) has the molecular formula C12H11IN2O2S and a molecular weight of 374.20 g/mol. Its IUPAC name is (2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide.

Molecular Properties

Compound Name(2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide
PubChem CID135881782
Molecular FormulaC12H11IN2O2S
Molecular Weight374.20 g/mol
Exact Mass373.96
IUPAC Name(2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide
SMILESCC(=O)Oc1cccc2c1Cc1sc(N)[nH+]c1-2.[I-]
InChIInChI=1S/C12H10N2O2S.HI/c1-6(15)16-9-4-2-3-7-8(9)5-10-11(7)14-12(13)17-10;/h2-4H,5H2,1H3,(H2,13,14);1H
InChIKeyOYFWSJUVLXBPKC-UHFFFAOYSA-N
XLogP-1.36
TPSA66.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide?
The IUPAC name of (2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide (CID 135881782) is (2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide.
What is the SMILES notation for (2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide?
The canonical SMILES for (2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide is CC(=O)Oc1cccc2c1Cc1sc(N)[nH+]c1-2.[I-].
What is the InChIKey of (2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide?
The InChIKey is OYFWSJUVLXBPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S.HI/c1-6(15)16-9-4-2-3-7-8(9)5-10-11(7)14-12(13)17-10;/h2-4H,5H2,1H3,(H2,13,14);1H.
What are the key properties of (2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide?
(2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide has a molecular weight of 374.20 g/mol, XLogP of -1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4H-indeno[1,2-d][1,3]thiazol-1-ium-5-yl) acetate iodide is sourced from PubChem (CID 135881782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).