[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate

C10H13N3O4S — CID 139712776

IUPAC[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate
SMILESCCOC(=O)/C(=N\OC(=O)CC)c1csc(N)n1
InChIInChI=1S/C10H13N3O4S/c1-3-7(14)17-13-8(9(15)16-4-2)6-5-18-10(11)12-6/h5H,3-4H2,1-2H3,(H2,11,12)/b13-8-
InChIKeyUSWSXTRYZCPIGF-JYRVWZFOSA-N
MW271.30 g/mol
LogP0.95
Rot. Bonds5

About [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate

[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate (PubChem CID 139712776) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate.

Molecular Properties

Compound Name[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate
PubChem CID139712776
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate
SMILESCCOC(=O)/C(=N\OC(=O)CC)c1csc(N)n1
InChIInChI=1S/C10H13N3O4S/c1-3-7(14)17-13-8(9(15)16-4-2)6-5-18-10(11)12-6/h5H,3-4H2,1-2H3,(H2,11,12)/b13-8-
InChIKeyUSWSXTRYZCPIGF-JYRVWZFOSA-N
XLogP0.95
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxycarbonyloxyiminoacetate
CID 86337585
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 14865019
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentoxyiminoacetate
CID 12766140
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate
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ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetate
CID 54555379
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclohexyloxyiminoacetate
CID 19853740
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate
CID 54412970
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate
CID 86742870
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxycyclohexyl)oxyiminoacetate
CID 88627014
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(azepan-1-yl)-2-oxoethoxy]iminoacetate
CID 21269047
[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate
CID 139662591
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate
CID 54184556

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate?
The IUPAC name of [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate (CID 139712776) is [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate.
What is the SMILES notation for [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate?
The canonical SMILES for [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate is CCOC(=O)/C(=N\OC(=O)CC)c1csc(N)n1.
What is the InChIKey of [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate?
The InChIKey is USWSXTRYZCPIGF-JYRVWZFOSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-3-7(14)17-13-8(9(15)16-4-2)6-5-18-10(11)12-6/h5H,3-4H2,1-2H3,(H2,11,12)/b13-8-.
What are the key properties of [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate?
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate has a molecular weight of 271.30 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate is sourced from PubChem (CID 139712776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).