methyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate

C10H8ClNO3S — CID 13040939

IUPACmethyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCOC(=O)Cn1c(=O)sc2ccc(Cl)cc21
InChIInChI=1S/C10H8ClNO3S/c1-15-9(13)5-12-7-4-6(11)2-3-8(7)16-10(12)14/h2-4H,5H2,1H3
InChIKeyGEKCUHYUWQBVAO-UHFFFAOYSA-N
MW257.70 g/mol
LogP1.89
Rot. Bonds2

About methyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate

methyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 13040939) has the molecular formula C10H8ClNO3S and a molecular weight of 257.70 g/mol. Its IUPAC name is methyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID13040939
Molecular FormulaC10H8ClNO3S
Molecular Weight257.70 g/mol
Exact Mass256.99
IUPAC Namemethyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCOC(=O)Cn1c(=O)sc2ccc(Cl)cc21
InChIInChI=1S/C10H8ClNO3S/c1-15-9(13)5-12-7-4-6(11)2-3-8(7)16-10(12)14/h2-4H,5H2,1H3
InChIKeyGEKCUHYUWQBVAO-UHFFFAOYSA-N
XLogP1.89
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tiaramide
CID 5469
Tiaramide Hydrochloride
CID 443949
Benazolin
CID 19662
Benazolin-ethyl
CID 3034351
3-[4-(Azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one
CID 155515129
Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
CID 648103
Ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 768292
5-Chloro-3-(2-oxo-2-(1-piperazinyl)ethyl)-2(3H)-benzothiazolone
CID 169502
(2-Oxo-benzothiazol-3-yl)-acetic acid 2-chloro-1-chloromethyl-ethyl ester
CID 796641
ethyl 2-[7-chloro-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetate
CID 2767692
(2-Oxo-benzothiazol-3-yl)-acetic acid methyl ester
CID 648596
2-Benzothiazolinone, 5-chloro-3-(4-methylpiperazin-1-yl)carbonylmethyl-
CID 36417

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of methyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (CID 13040939) is methyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is COC(=O)Cn1c(=O)sc2ccc(Cl)cc21.
What is the InChIKey of methyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is GEKCUHYUWQBVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3S/c1-15-9(13)5-12-7-4-6(11)2-3-8(7)16-10(12)14/h2-4H,5H2,1H3.
What are the key properties of methyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
methyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 257.70 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 13040939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).