methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

C10H9NO3S — CID 648596

IUPACmethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCOC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C10H9NO3S/c1-14-9(12)6-11-7-4-2-3-5-8(7)15-10(11)13/h2-5H,6H2,1H3
InChIKeyIQZZVOQKLNCGTK-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.24
Rot. Bonds2

About methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 648596) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID648596
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Namemethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCOC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C10H9NO3S/c1-14-9(12)6-11-7-4-2-3-5-8(7)15-10(11)13/h2-5H,6H2,1H3
InChIKeyIQZZVOQKLNCGTK-UHFFFAOYSA-N
XLogP1.24
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benazolin-ethyl
CID 3034351
ethyl (3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetate
CID 3245459
5-(3-methylbenzothiazol-2(3H)-ylidene)-4-oxo-2-thioxothiazolidin-3-acetic acid
CID 3037175
3-Acetyl-2-benzothiazolone
CID 689052
(2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid
CID 704583
(2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid
CID 351524
Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
CID 648103
Ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 768292
2(3H)-Benzothiazolone, 3-methyl-
CID 76031
3-Allyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 2801692
3-Thiazolidineacetic acid, 5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thioxo-, compd. with N,N-diethylethanamine (1:1)
CID 57357374
(2-Oxo-benzothiazol-3-yl)-acetic acid 2-chloro-1-chloromethyl-ethyl ester
CID 796641

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (CID 648596) is methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is COC(=O)Cn1c(=O)sc2ccccc21.
What is the InChIKey of methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is IQZZVOQKLNCGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-14-9(12)6-11-7-4-2-3-5-8(7)15-10(11)13/h2-5H,6H2,1H3.
What are the key properties of methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 223.25 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 648596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).