methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate

C12H11NO3S2 — CID 57312228

IUPACmethyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Sc1nc2ccccc2s1
InChIInChI=1S/C12H11NO3S2/c1-16-10(14)6-7-11(15)18-12-13-8-4-2-3-5-9(8)17-12/h2-5H,6-7H2,1H3
InChIKeyCEVAPEQFMKWMSN-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.87
Rot. Bonds4

About methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate

methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate (PubChem CID 57312228) has the molecular formula C12H11NO3S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
PubChem CID57312228
Molecular FormulaC12H11NO3S2
Molecular Weight281.36 g/mol
Exact Mass281.02
IUPAC Namemethyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Sc1nc2ccccc2s1
InChIInChI=1S/C12H11NO3S2/c1-16-10(14)6-7-11(15)18-12-13-8-4-2-3-5-9(8)17-12/h2-5H,6-7H2,1H3
InChIKeyCEVAPEQFMKWMSN-UHFFFAOYSA-N
XLogP2.87
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 173407496
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate
CID 673247
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate
CID 20524676
dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate
CID 70492967
methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate
CID 78982803
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626
S-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate
CID 71422321
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate (CID 57312228) is methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate is COC(=O)CCC(=O)Sc1nc2ccccc2s1.
What is the InChIKey of methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate?
The InChIKey is CEVAPEQFMKWMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S2/c1-16-10(14)6-7-11(15)18-12-13-8-4-2-3-5-9(8)17-12/h2-5H,6-7H2,1H3.
What are the key properties of methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate?
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate has a molecular weight of 281.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate is sourced from PubChem (CID 57312228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).