ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate

C21H21FN2O6S2 — CID 25408115

IUPACethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)ccc21
InChIInChI=1S/C21H21FN2O6S2/c1-3-30-20(26)13-24-17-9-4-14(22)12-18(17)31-21(24)23-19(25)10-11-32(27,28)16-7-5-15(29-2)6-8-16/h4-9,12H,3,10-11,13H2,1-2H3/b23-21-
InChIKeyCRYROHQCBROTQE-LNVKXUELSA-N
MW480.54 g/mol
LogP2.70
Rot. Bonds8

About ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate (PubChem CID 25408115) has the molecular formula C21H21FN2O6S2 and a molecular weight of 480.54 g/mol. Its IUPAC name is ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
PubChem CID25408115
Molecular FormulaC21H21FN2O6S2
Molecular Weight480.54 g/mol
Exact Mass480.08
IUPAC Nameethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)ccc21
InChIInChI=1S/C21H21FN2O6S2/c1-3-30-20(26)13-24-17-9-4-14(22)12-18(17)31-21(24)23-19(25)10-11-32(27,28)16-7-5-15(29-2)6-8-16/h4-9,12H,3,10-11,13H2,1-2H3/b23-21-
InChIKeyCRYROHQCBROTQE-LNVKXUELSA-N
XLogP2.70
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[6-chloro-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407266
ethyl 2-[4,6-difluoro-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407279
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028
ethyl 2-[6-fluoro-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940419
methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087419
ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937481
ethyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16848985
3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41324224
ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407115
ethyl 2-[2-[2-(4-fluorophenyl)sulfonylacetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102528
3-(benzenesulfonyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)propanamide
CID 42387824
ethyl 2-(2-acetylimino-6-methoxy-1,3-benzothiazol-3-yl)acetate
CID 4152859

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate (CID 25408115) is ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)ccc21.
What is the InChIKey of ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CRYROHQCBROTQE-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21FN2O6S2/c1-3-30-20(26)13-24-17-9-4-14(22)12-18(17)31-21(24)23-19(25)10-11-32(27,28)16-7-5-15(29-2)6-8-16/h4-9,12H,3,10-11,13H2,1-2H3/b23-21-.
What are the key properties of ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate has a molecular weight of 480.54 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 25408115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).