methyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate

C14H18N4O5S2 — CID 172969981

IUPACmethyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate
SMILESCO/N=C(\C(=O)C[C@@H]1C(=O)N[C@H]1CSCC(=O)OC)c1cnc(N)s1
InChIInChI=1S/C14H18N4O5S2/c1-22-11(20)6-24-5-8-7(13(21)17-8)3-9(19)12(18-23-2)10-4-16-14(15)25-10/h4,7-8H,3,5-6H2,1-2H3,(H2,15,16)(H,17,21)/b18-12+/t7-,8-/m0/s1
InChIKeyULFCIGKYPDOMNL-ODNYMVNOSA-N
MW386.46 g/mol
LogP0.06
Rot. Bonds9

About methyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate

methyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate (PubChem CID 172969981) has the molecular formula C14H18N4O5S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is methyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate
PubChem CID172969981
Molecular FormulaC14H18N4O5S2
Molecular Weight386.46 g/mol
Exact Mass386.07
IUPAC Namemethyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate
SMILESCO/N=C(\C(=O)C[C@@H]1C(=O)N[C@H]1CSCC(=O)OC)c1cnc(N)s1
InChIInChI=1S/C14H18N4O5S2/c1-22-11(20)6-24-5-8-7(13(21)17-8)3-9(19)12(18-23-2)10-4-16-14(15)25-10/h4,7-8H,3,5-6H2,1-2H3,(H2,15,16)(H,17,21)/b18-12+/t7-,8-/m0/s1
InChIKeyULFCIGKYPDOMNL-ODNYMVNOSA-N
XLogP0.06
TPSA132.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate (CID 172969981) is methyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate is CO/N=C(\C(=O)C[C@@H]1C(=O)N[C@H]1CSCC(=O)OC)c1cnc(N)s1.
What is the InChIKey of methyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate?
The InChIKey is ULFCIGKYPDOMNL-ODNYMVNOSA-N. The full InChI is InChI=1S/C14H18N4O5S2/c1-22-11(20)6-24-5-8-7(13(21)17-8)3-9(19)12(18-23-2)10-4-16-14(15)25-10/h4,7-8H,3,5-6H2,1-2H3,(H2,15,16)(H,17,21)/b18-12+/t7-,8-/m0/s1.
What are the key properties of methyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate?
methyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate has a molecular weight of 386.46 g/mol, XLogP of 0.06, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-4-oxoazetidin-2-yl]methylsulfanyl]acetate is sourced from PubChem (CID 172969981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).