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

C11H10ClNO3S — CID 90999176

IUPACmethyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate
SMILESCOC(=O)CCn1c(=O)sc2ccc(Cl)cc21
InChIInChI=1S/C11H10ClNO3S/c1-16-10(14)4-5-13-8-6-7(12)2-3-9(8)17-11(13)15/h2-3,6H,4-5H2,1H3
InChIKeyFCHVKTBEOWEOIZ-UHFFFAOYSA-N
MW271.73 g/mol
LogP2.28
Rot. Bonds3

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

methyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate (PubChem CID 90999176) has the molecular formula C11H10ClNO3S and a molecular weight of 271.73 g/mol. Its IUPAC name is methyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate
PubChem CID90999176
Molecular FormulaC11H10ClNO3S
Molecular Weight271.73 g/mol
Exact Mass271.01
IUPAC Namemethyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate
SMILESCOC(=O)CCn1c(=O)sc2ccc(Cl)cc21
InChIInChI=1S/C11H10ClNO3S/c1-16-10(14)4-5-13-8-6-7(12)2-3-9(8)17-11(13)15/h2-3,6H,4-5H2,1H3
InChIKeyFCHVKTBEOWEOIZ-UHFFFAOYSA-N
XLogP2.28
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.73
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate?
The IUPAC name of methyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate (CID 90999176) is methyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate?
The canonical SMILES for methyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate is COC(=O)CCn1c(=O)sc2ccc(Cl)cc21.
What is the InChIKey of methyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate?
The InChIKey is FCHVKTBEOWEOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3S/c1-16-10(14)4-5-13-8-6-7(12)2-3-9(8)17-11(13)15/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate?
methyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate has a molecular weight of 271.73 g/mol, XLogP of 2.28, 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-2-oxo-1,3-benzothiazol-3-yl)propanoate is sourced from PubChem (CID 90999176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).