[2-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate

C16H21N5O5S — CID 67768716

IUPAC[2-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate
SMILESCOC(N)C/N=C/Nc1nc(-c2ccc(CNC(=O)COC(C)=O)o2)cs1
InChIInChI=1S/C16H21N5O5S/c1-10(22)25-7-15(23)19-5-11-3-4-13(26-11)12-8-27-16(21-12)20-9-18-6-14(17)24-2/h3-4,8-9,14H,5-7,17H2,1-2H3,(H,19,23)(H,18,20,21)
InChIKeyFLQKTNIMXJGBKG-UHFFFAOYSA-N
MW395.44 g/mol
LogP0.95
Rot. Bonds10

About [2-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate

[2-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate (PubChem CID 67768716) has the molecular formula C16H21N5O5S and a molecular weight of 395.44 g/mol. Its IUPAC name is [2-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate
PubChem CID67768716
Molecular FormulaC16H21N5O5S
Molecular Weight395.44 g/mol
Exact Mass395.13
IUPAC Name[2-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate
SMILESCOC(N)C/N=C/Nc1nc(-c2ccc(CNC(=O)COC(C)=O)o2)cs1
InChIInChI=1S/C16H21N5O5S/c1-10(22)25-7-15(23)19-5-11-3-4-13(26-11)12-8-27-16(21-12)20-9-18-6-14(17)24-2/h3-4,8-9,14H,5-7,17H2,1-2H3,(H,19,23)(H,18,20,21)
InChIKeyFLQKTNIMXJGBKG-UHFFFAOYSA-N
XLogP0.95
TPSA141.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate 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-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate (CID 67768716) is [2-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate is COC(N)C/N=C/Nc1nc(-c2ccc(CNC(=O)COC(C)=O)o2)cs1.
What is the InChIKey of [2-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate?
The InChIKey is FLQKTNIMXJGBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5S/c1-10(22)25-7-15(23)19-5-11-3-4-13(26-11)12-8-27-16(21-12)20-9-18-6-14(17)24-2/h3-4,8-9,14H,5-7,17H2,1-2H3,(H,19,23)(H,18,20,21).
What are the key properties of [2-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate?
[2-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate has a molecular weight of 395.44 g/mol, XLogP of 0.95, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[2-[(2-amino-2-methoxyethyl)iminomethylamino]-1,3-thiazol-4-yl]furan-2-yl]methylamino]-2-oxoethyl] acetate is sourced from PubChem (CID 67768716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).