methyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate

C19H20ClN5O6S — CID 88660253

IUPACmethyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1NC(=O)[C@@H]1NC(=O)/C(=N\OCc1ccccc1)C1=CSCN1NC(=O)CCl
InChIInChI=1S/C19H20ClN5O6S/c1-30-19(29)16-15(18(28)22-16)21-17(27)14(24-31-8-11-5-3-2-4-6-11)12-9-32-10-25(12)23-13(26)7-20/h2-6,9,15-16H,7-8,10H2,1H3,(H,21,27)(H,22,28)(H,23,26)/b24-14-/t15-,16-/m1/s1
InChIKeyGTOLPPGRPNCGQP-NMYAVXJJSA-N
MW481.92 g/mol
LogP-0.17
Rot. Bonds9

About methyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate

methyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate (PubChem CID 88660253) has the molecular formula C19H20ClN5O6S and a molecular weight of 481.92 g/mol. Its IUPAC name is methyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate
PubChem CID88660253
Molecular FormulaC19H20ClN5O6S
Molecular Weight481.92 g/mol
Exact Mass481.08
IUPAC Namemethyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1NC(=O)[C@@H]1NC(=O)/C(=N\OCc1ccccc1)C1=CSCN1NC(=O)CCl
InChIInChI=1S/C19H20ClN5O6S/c1-30-19(29)16-15(18(28)22-16)21-17(27)14(24-31-8-11-5-3-2-4-6-11)12-9-32-10-25(12)23-13(26)7-20/h2-6,9,15-16H,7-8,10H2,1H3,(H,21,27)(H,22,28)(H,23,26)/b24-14-/t15-,16-/m1/s1
InChIKeyGTOLPPGRPNCGQP-NMYAVXJJSA-N
XLogP-0.17
TPSA138.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 methyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate?
The IUPAC name of methyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate (CID 88660253) is methyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate is COC(=O)[C@@H]1NC(=O)[C@@H]1NC(=O)/C(=N\OCc1ccccc1)C1=CSCN1NC(=O)CCl.
What is the InChIKey of methyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate?
The InChIKey is GTOLPPGRPNCGQP-NMYAVXJJSA-N. The full InChI is InChI=1S/C19H20ClN5O6S/c1-30-19(29)16-15(18(28)22-16)21-17(27)14(24-31-8-11-5-3-2-4-6-11)12-9-32-10-25(12)23-13(26)7-20/h2-6,9,15-16H,7-8,10H2,1H3,(H,21,27)(H,22,28)(H,23,26)/b24-14-/t15-,16-/m1/s1.
What are the key properties of methyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate?
methyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate has a molecular weight of 481.92 g/mol, XLogP of -0.17, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[[(2Z)-2-[3-[(2-chloroacetyl)amino]-2H-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 88660253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).