iodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate

C8H6IN3O2S2 — CID 163991093

IUPACiodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
SMILESNCc1nc(-c2nc(C(=O)OI)cs2)cs1
InChIInChI=1S/C8H6IN3O2S2/c9-14-8(13)5-3-16-7(12-5)4-2-15-6(1-10)11-4/h2-3H,1,10H2
InChIKeyUARIVTDESMCADO-UHFFFAOYSA-N
MW367.19 g/mol
LogP2.23
Rot. Bonds3

About iodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate

iodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 163991093) has the molecular formula C8H6IN3O2S2 and a molecular weight of 367.19 g/mol. Its IUPAC name is iodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameiodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID163991093
Molecular FormulaC8H6IN3O2S2
Molecular Weight367.19 g/mol
Exact Mass366.89
IUPAC Nameiodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
SMILESNCc1nc(-c2nc(C(=O)OI)cs2)cs1
InChIInChI=1S/C8H6IN3O2S2/c9-14-8(13)5-3-16-7(12-5)4-2-15-6(1-10)11-4/h2-3H,1,10H2
InChIKeyUARIVTDESMCADO-UHFFFAOYSA-N
XLogP2.23
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 104562946
2-ethoxyethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66378778
octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66379955
ethyl 2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 10086056
3-(2-methoxyethoxy)propyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 103403335
2-(aminomethyl)-N-(2-hydroxy-2-methylpropyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 79378500
1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one
CID 116585165
3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66380535
ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate
CID 59345227
2-(aminomethyl)-N,N-bis(3-methylbutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119672604
2-(aminomethyl)-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide
CID 66375870

Frequently Asked Questions

What is the IUPAC name of iodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of iodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate (CID 163991093) is iodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for iodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for iodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate is NCc1nc(-c2nc(C(=O)OI)cs2)cs1.
What is the InChIKey of iodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is UARIVTDESMCADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN3O2S2/c9-14-8(13)5-3-16-7(12-5)4-2-15-6(1-10)11-4/h2-3H,1,10H2.
What are the key properties of iodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate?
iodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 367.19 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 163991093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).