methoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C19H22N2O8S2 — CID 69469605

IUPACmethoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)OCOC(=O)C1=C(S/C=C\c2scnc2CO)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C19H22N2O8S2/c1-9-14-13(10(2)23)17(24)21(14)15(18(25)28-8-29-19(26)27-3)16(9)30-5-4-12-11(6-22)20-7-31-12/h4-5,7,9-10,13-14,22-23H,6,8H2,1-3H3/b5-4-/t9-,10-,13-,14-/m1/s1
InChIKeyZWYXSYUTJKUYLW-FYIPTZARSA-N
MW470.53 g/mol
LogP1.69
Rot. Bonds8

About methoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

methoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 69469605) has the molecular formula C19H22N2O8S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is methoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID69469605
Molecular FormulaC19H22N2O8S2
Molecular Weight470.53 g/mol
Exact Mass470.08
IUPAC Namemethoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)OCOC(=O)C1=C(S/C=C\c2scnc2CO)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C19H22N2O8S2/c1-9-14-13(10(2)23)17(24)21(14)15(18(25)28-8-29-19(26)27-3)16(9)30-5-4-12-11(6-22)20-7-31-12/h4-5,7,9-10,13-14,22-23H,6,8H2,1-3H3/b5-4-/t9-,10-,13-,14-/m1/s1
InChIKeyZWYXSYUTJKUYLW-FYIPTZARSA-N
XLogP1.69
TPSA135.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 90903656
3-methylbutoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 69466646
pentan-3-yloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 91404556
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(2-methoxyethoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 90872077
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(3-hydroxypropoxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 91291231
(4R,5S,6S)-3-[2-[4-(cyanomethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 90911108
1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131727999
1-cyclohexyloxycarbonyloxyethyl (4R,5S,6S)-3-[(Z)-2-[4-(acetyloxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131728004
(4R,5S,6S)-3-[(Z)-2-[4-(cyanomethylcarbamoyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11999821
(4R,5S,6S)-3-[2-[4-(azetidine-1-carbonyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 91478886
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 131728010
2,2-dimethylpropanoyl (4R,5S,6S)-6-formyl-6-(1-hydroxyethyl)-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 87846997

Frequently Asked Questions

What is the IUPAC name of methoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of methoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 69469605) is methoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for methoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for methoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COC(=O)OCOC(=O)C1=C(S/C=C\c2scnc2CO)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of methoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is ZWYXSYUTJKUYLW-FYIPTZARSA-N. The full InChI is InChI=1S/C19H22N2O8S2/c1-9-14-13(10(2)23)17(24)21(14)15(18(25)28-8-29-19(26)27-3)16(9)30-5-4-12-11(6-22)20-7-31-12/h4-5,7,9-10,13-14,22-23H,6,8H2,1-3H3/b5-4-/t9-,10-,13-,14-/m1/s1.
What are the key properties of methoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
methoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 69469605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).