methyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate

C17H21NO5S — CID 155783557

IUPACmethyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate
SMILESCOC(=O)CC(=O)C1CCc2nc(C3CC(C(=O)OC)C3)sc2C1
InChIInChI=1S/C17H21NO5S/c1-22-15(20)8-13(19)9-3-4-12-14(7-9)24-16(18-12)10-5-11(6-10)17(21)23-2/h9-11H,3-8H2,1-2H3
InChIKeyFWYWGWAWUOPJHE-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.05
Rot. Bonds5

About methyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate

methyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate (PubChem CID 155783557) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is methyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate
PubChem CID155783557
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Namemethyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate
SMILESCOC(=O)CC(=O)C1CCc2nc(C3CC(C(=O)OC)C3)sc2C1
InChIInChI=1S/C17H21NO5S/c1-22-15(20)8-13(19)9-3-4-12-14(7-9)24-16(18-12)10-5-11(6-10)17(21)23-2/h9-11H,3-8H2,1-2H3
InChIKeyFWYWGWAWUOPJHE-UHFFFAOYSA-N
XLogP2.05
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate (CID 155783557) is methyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate is COC(=O)CC(=O)C1CCc2nc(C3CC(C(=O)OC)C3)sc2C1.
What is the InChIKey of methyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate?
The InChIKey is FWYWGWAWUOPJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-22-15(20)8-13(19)9-3-4-12-14(7-9)24-16(18-12)10-5-11(6-10)17(21)23-2/h9-11H,3-8H2,1-2H3.
What are the key properties of methyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate?
methyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(3-methoxy-3-oxopropanoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 155783557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).