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

C17H15FN2O3S2 — CID 8612750

IUPACethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)c2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C17H15FN2O3S2/c1-2-23-15(21)7-8-20-12-6-5-11(18)10-14(12)25-17(20)19-16(22)13-4-3-9-24-13/h3-6,9-10H,2,7-8H2,1H3/b19-17-
InChIKeyFYEPGPABPIYGDQ-ZPHPHTNESA-N
MW378.45 g/mol
LogP3.60
Rot. Bonds5

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

ethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8612750) has the molecular formula C17H15FN2O3S2 and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
PubChem CID8612750
Molecular FormulaC17H15FN2O3S2
Molecular Weight378.45 g/mol
Exact Mass378.05
IUPAC Nameethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)c2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C17H15FN2O3S2/c1-2-23-15(21)7-8-20-12-6-5-11(18)10-14(12)25-17(20)19-16(22)13-4-3-9-24-13/h3-6,9-10H,2,7-8H2,1H3/b19-17-
InChIKeyFYEPGPABPIYGDQ-ZPHPHTNESA-N
XLogP3.60
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613059
ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8612800
N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7540565
ethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 3410219
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4161916
ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 7525017
methyl 3-(6-fluoro-2-propanoylimino-1,3-benzothiazol-3-yl)propanoate
CID 8612796
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 8612685
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
methyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate
CID 8612832
N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 43984213
methyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613058

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate (CID 8612750) is ethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)c2cccs2)sc2cc(F)ccc21.
What is the InChIKey of ethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is FYEPGPABPIYGDQ-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H15FN2O3S2/c1-2-23-15(21)7-8-20-12-6-5-11(18)10-14(12)25-17(20)19-16(22)13-4-3-9-24-13/h3-6,9-10H,2,7-8H2,1H3/b19-17-.
What are the key properties of ethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate?
ethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 378.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8612750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).