2-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethoxy]imino-2-(5-phenyl-2-sulfanyl-2H-1,3,4-oxadiazol-3-yl)acetic acid

C16H15N5O6S2 — CID 90811108

IUPAC2-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethoxy]imino-2-(5-phenyl-2-sulfanyl-2H-1,3,4-oxadiazol-3-yl)acetic acid
SMILESCOC(=O)C(ON=C(C(=O)O)N1N=C(c2ccccc2)OC1S)c1csc(N)n1
InChIInChI=1S/C16H15N5O6S2/c1-25-14(24)10(9-7-29-15(17)18-9)27-20-11(13(22)23)21-16(28)26-12(19-21)8-5-3-2-4-6-8/h2-7,10,16,28H,1H3,(H2,17,18)(H,22,23)
InChIKeySVTQMSWZMNQGCI-UHFFFAOYSA-N
MW437.46 g/mol
LogP1.26
Rot. Bonds5

About 2-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethoxy]imino-2-(5-phenyl-2-sulfanyl-2H-1,3,4-oxadiazol-3-yl)acetic acid

2-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethoxy]imino-2-(5-phenyl-2-sulfanyl-2H-1,3,4-oxadiazol-3-yl)acetic acid (PubChem CID 90811108) has the molecular formula C16H15N5O6S2 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethoxy]imino-2-(5-phenyl-2-sulfanyl-2H-1,3,4-oxadiazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethoxy]imino-2-(5-phenyl-2-sulfanyl-2H-1,3,4-oxadiazol-3-yl)acetic acid
PubChem CID90811108
Molecular FormulaC16H15N5O6S2
Molecular Weight437.46 g/mol
Exact Mass437.05
IUPAC Name2-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethoxy]imino-2-(5-phenyl-2-sulfanyl-2H-1,3,4-oxadiazol-3-yl)acetic acid
SMILESCOC(=O)C(ON=C(C(=O)O)N1N=C(c2ccccc2)OC1S)c1csc(N)n1
InChIInChI=1S/C16H15N5O6S2/c1-25-14(24)10(9-7-29-15(17)18-9)27-20-11(13(22)23)21-16(28)26-12(19-21)8-5-3-2-4-6-8/h2-7,10,16,28H,1H3,(H2,17,18)(H,22,23)
InChIKeySVTQMSWZMNQGCI-UHFFFAOYSA-N
XLogP1.26
TPSA148.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethoxy]imino-2-(5-phenyl-2-sulfanyl-2H-1,3,4-oxadiazol-3-yl)acetic acid?
The IUPAC name of 2-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethoxy]imino-2-(5-phenyl-2-sulfanyl-2H-1,3,4-oxadiazol-3-yl)acetic acid (CID 90811108) is 2-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethoxy]imino-2-(5-phenyl-2-sulfanyl-2H-1,3,4-oxadiazol-3-yl)acetic acid.
What is the SMILES notation for 2-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethoxy]imino-2-(5-phenyl-2-sulfanyl-2H-1,3,4-oxadiazol-3-yl)acetic acid?
The canonical SMILES for 2-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethoxy]imino-2-(5-phenyl-2-sulfanyl-2H-1,3,4-oxadiazol-3-yl)acetic acid is COC(=O)C(ON=C(C(=O)O)N1N=C(c2ccccc2)OC1S)c1csc(N)n1.
What is the InChIKey of 2-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethoxy]imino-2-(5-phenyl-2-sulfanyl-2H-1,3,4-oxadiazol-3-yl)acetic acid?
The InChIKey is SVTQMSWZMNQGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O6S2/c1-25-14(24)10(9-7-29-15(17)18-9)27-20-11(13(22)23)21-16(28)26-12(19-21)8-5-3-2-4-6-8/h2-7,10,16,28H,1H3,(H2,17,18)(H,22,23).
What are the key properties of 2-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethoxy]imino-2-(5-phenyl-2-sulfanyl-2H-1,3,4-oxadiazol-3-yl)acetic acid?
2-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethoxy]imino-2-(5-phenyl-2-sulfanyl-2H-1,3,4-oxadiazol-3-yl)acetic acid has a molecular weight of 437.46 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethoxy]imino-2-(5-phenyl-2-sulfanyl-2H-1,3,4-oxadiazol-3-yl)acetic acid is sourced from PubChem (CID 90811108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).