methyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate

C17H13NO3S — CID 4987114

IUPACmethyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H13NO3S/c1-21-17(20)12-8-6-11(7-9-12)10-14(19)16-18-13-4-2-3-5-15(13)22-16/h2-9H,10H2,1H3
InChIKeyMPBJIWSDMVGZMX-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.51
Rot. Bonds4

About methyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate

methyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate (PubChem CID 4987114) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate
PubChem CID4987114
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Namemethyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C17H13NO3S/c1-21-17(20)12-8-6-11(7-9-12)10-14(19)16-18-13-4-2-3-5-15(13)22-16/h2-9H,10H2,1H3
InChIKeyMPBJIWSDMVGZMX-UHFFFAOYSA-N
XLogP3.51
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate?
The IUPAC name of methyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate (CID 4987114) is methyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate?
The canonical SMILES for methyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate is COC(=O)c1ccc(CC(=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of methyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate?
The InChIKey is MPBJIWSDMVGZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-21-17(20)12-8-6-11(7-9-12)10-14(19)16-18-13-4-2-3-5-15(13)22-16/h2-9H,10H2,1H3.
What are the key properties of methyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate?
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate has a molecular weight of 311.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzoate is sourced from PubChem (CID 4987114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).