ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate

C16H19FN2O3S — CID 8612800

IUPACethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)C(C)C)sc2cc(F)ccc21
InChIInChI=1S/C16H19FN2O3S/c1-4-22-14(20)7-8-19-12-6-5-11(17)9-13(12)23-16(19)18-15(21)10(2)3/h5-6,9-10H,4,7-8H2,1-3H3/b18-16-
InChIKeyBJIANERYNCLVCX-VLGSPTGOSA-N
MW338.40 g/mol
LogP2.88
Rot. Bonds5

About ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate

ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8612800) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
PubChem CID8612800
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Nameethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)C(C)C)sc2cc(F)ccc21
InChIInChI=1S/C16H19FN2O3S/c1-4-22-14(20)7-8-19-12-6-5-11(17)9-13(12)23-16(19)18-15(21)10(2)3/h5-6,9-10H,4,7-8H2,1-3H3/b18-16-
InChIKeyBJIANERYNCLVCX-VLGSPTGOSA-N
XLogP2.88
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 3446585
ethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8612750
ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613104
methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate
CID 8612796
methyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate
CID 8612832
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate
CID 8612644
methyl 3-[6-fluoro-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612851
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide
CID 43937452
ethyl 2-[6-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343067
ethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 68557564
ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43941097

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate (CID 8612800) is ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)C(C)C)sc2cc(F)ccc21.
What is the InChIKey of ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is BJIANERYNCLVCX-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c1-4-22-14(20)7-8-19-12-6-5-11(17)9-13(12)23-16(19)18-15(21)10(2)3/h5-6,9-10H,4,7-8H2,1-3H3/b18-16-.
What are the key properties of ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate?
ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 338.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8612800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).