[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'}

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Related Compounds

N'-(2-amino-2-methoxyethyl)-N-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]methanimidamide
CID 67768400
N-[[5-[2-(2-aminoethyliminomethylamino)-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 67768656
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-aminobutanamide;hydrochloride
CID 119696366
(2R)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-aminopropanamide;hydrochloride
CID 119274954
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-7-aminoheptanamide
CID 119696335
(2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide
CID 119696379
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 119696349
N-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 54210566
(E)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 27297928
N-[[5-[2-(3-methoxypropyl)-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 47411263
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-methylsulfanylacetamide
CID 51263114
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)propanamide
CID 18127807

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).