methyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate

C20H22N4O5S3 — CID 173443610

IUPACmethyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(NC(=O)COc2ccccc2)C1C=CC(S)(S)c1nnc(C)s1
InChIInChI=1S/C20H22N4O5S3/c1-12-22-23-19(32-12)20(30,31)9-8-14-17(18(27)24(14)10-16(26)28-2)21-15(25)11-29-13-6-4-3-5-7-13/h3-9,14,17,30-31H,10-11H2,1-2H3,(H,21,25)
InChIKeyYCIGGAYXABAYJK-UHFFFAOYSA-N
MW494.62 g/mol
LogP1.36
Rot. Bonds9

About methyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate

methyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate (PubChem CID 173443610) has the molecular formula C20H22N4O5S3 and a molecular weight of 494.62 g/mol. Its IUPAC name is methyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate
PubChem CID173443610
Molecular FormulaC20H22N4O5S3
Molecular Weight494.62 g/mol
Exact Mass494.08
IUPAC Namemethyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(NC(=O)COc2ccccc2)C1C=CC(S)(S)c1nnc(C)s1
InChIInChI=1S/C20H22N4O5S3/c1-12-22-23-19(32-12)20(30,31)9-8-14-17(18(27)24(14)10-16(26)28-2)21-15(25)11-29-13-6-4-3-5-7-13/h3-9,14,17,30-31H,10-11H2,1-2H3,(H,21,25)
InChIKeyYCIGGAYXABAYJK-UHFFFAOYSA-N
XLogP1.36
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate?
The IUPAC name of methyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate (CID 173443610) is methyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate is COC(=O)CN1C(=O)C(NC(=O)COc2ccccc2)C1C=CC(S)(S)c1nnc(C)s1.
What is the InChIKey of methyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate?
The InChIKey is YCIGGAYXABAYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S3/c1-12-22-23-19(32-12)20(30,31)9-8-14-17(18(27)24(14)10-16(26)28-2)21-15(25)11-29-13-6-4-3-5-7-13/h3-9,14,17,30-31H,10-11H2,1-2H3,(H,21,25).
What are the key properties of methyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate?
methyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate has a molecular weight of 494.62 g/mol, XLogP of 1.36, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(5-methyl-1,3,4-thiadiazol-2-yl)-3,3-bis(sulfanyl)prop-1-enyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]acetate is sourced from PubChem (CID 173443610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).