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

C11H8ClNO3S — CID 82667356

IUPACmethyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H8ClNO3S/c1-16-10(15)5-8(14)11-13-7-4-6(12)2-3-9(7)17-11/h2-4H,5H2,1H3
InChIKeyCPVKDDCIMQEXEK-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.70
Rot. Bonds3

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

methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate (PubChem CID 82667356) has the molecular formula C11H8ClNO3S and a molecular weight of 269.71 g/mol. Its IUPAC name is methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate
PubChem CID82667356
Molecular FormulaC11H8ClNO3S
Molecular Weight269.71 g/mol
Exact Mass268.99
IUPAC Namemethyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H8ClNO3S/c1-16-10(15)5-8(14)11-13-7-4-6(12)2-3-9(7)17-11/h2-4H,5H2,1H3
InChIKeyCPVKDDCIMQEXEK-UHFFFAOYSA-N
XLogP2.70
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate
CID 79475132
methyl 3-[1-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate
CID 19019497
tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 47095527
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]-N-ethylacetamide
CID 43566527
2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid
CID 104570542
ethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate
CID 79472385
ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 86581527
ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate
CID 54960138
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 3923725
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]acetamide
CID 43306475
methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate
CID 84788633
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4060181

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate (CID 82667356) is methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate is COC(=O)CC(=O)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate?
The InChIKey is CPVKDDCIMQEXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3S/c1-16-10(15)5-8(14)11-13-7-4-6(12)2-3-9(7)17-11/h2-4H,5H2,1H3.
What are the key properties of methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate?
methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate has a molecular weight of 269.71 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate is sourced from PubChem (CID 82667356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).