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Ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate

C16H20ClN5O7S2 — CID 150140515

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@]1(SC)[C@@H](NC(=O)C(=NOC)c2csc(NC(=O)CCl)n2)C(=O)N1OC
InChIInChI=1S/C16H20ClN5O7S2/c1-5-29-14(26)16(30-4)11(13(25)22(16)28-3)20-12(24)10(21-27-2)8-7-31-15(18-8)19-9(23)6-17/h7,11H,5-6H2,1-4H3,(H,20,24)(H,18,19,23)/t11-,16-/m0/s1
InChIKeyFDEKPOVLLPZVPF-ZBEGNZNMSA-N
MW493.95 g/mol
LogP0.18
Rot. Bonds10

About Ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate

Ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate (PubChem CID 150140515) has the molecular formula C16H20ClN5O7S2 and a molecular weight of 493.95 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound NameEthyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate
PubChem CID150140515
Molecular FormulaC16H20ClN5O7S2
Molecular Weight493.95 g/mol
Exact Mass493.05
IUPAC Nameethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@]1(SC)[C@@H](NC(=O)C(=NOC)c2csc(NC(=O)CCl)n2)C(=O)N1OC
InChIInChI=1S/C16H20ClN5O7S2/c1-5-29-14(26)16(30-4)11(13(25)22(16)28-3)20-12(24)10(21-27-2)8-7-31-15(18-8)19-9(23)6-17/h7,11H,5-6H2,1-4H3,(H,20,24)(H,18,19,23)/t11-,16-/m0/s1
InChIKeyFDEKPOVLLPZVPF-ZBEGNZNMSA-N
XLogP0.18
TPSA148.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze Ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of Ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate (CID 150140515) is ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for Ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for Ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@@]1(SC)[C@@H](NC(=O)C(=NOC)c2csc(NC(=O)CCl)n2)C(=O)N1OC.
What is the InChIKey of Ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate?
The InChIKey is FDEKPOVLLPZVPF-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H20ClN5O7S2/c1-5-29-14(26)16(30-4)11(13(25)22(16)28-3)20-12(24)10(21-27-2)8-7-31-15(18-8)19-9(23)6-17/h7,11H,5-6H2,1-4H3,(H,20,24)(H,18,19,23)/t11-,16-/m0/s1.
What are the key properties of Ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate?
Ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate has a molecular weight of 493.95 g/mol, XLogP of 0.18, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 150140515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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