methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

C23H25FN2O5S2 — CID 41087520

IUPACmethyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C23H25FN2O5S2/c1-15(2)16-6-11-19-20(13-16)32-23(26(19)14-22(28)31-3)25-21(27)5-4-12-33(29,30)18-9-7-17(24)8-10-18/h6-11,13,15H,4-5,12,14H2,1-3H3/b25-23-
InChIKeyIPMLVGZAAGHJHU-BZZOAKBMSA-N
MW492.59 g/mol
LogP3.82
Rot. Bonds8

About methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41087520) has the molecular formula C23H25FN2O5S2 and a molecular weight of 492.59 g/mol. Its IUPAC name is methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
PubChem CID41087520
Molecular FormulaC23H25FN2O5S2
Molecular Weight492.59 g/mol
Exact Mass492.12
IUPAC Namemethyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C23H25FN2O5S2/c1-15(2)16-6-11-19-20(13-16)32-23(26(19)14-22(28)31-3)25-21(27)5-4-12-33(29,30)18-9-7-17(24)8-10-18/h6-11,13,15H,4-5,12,14H2,1-3H3/b25-23-
InChIKeyIPMLVGZAAGHJHU-BZZOAKBMSA-N
XLogP3.82
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087302
methyl 2-[6-chloro-2-[4-(4-chlorophenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407710
N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407297
methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087295
methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087419
4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407011
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41044716
methyl 2-[5,6-dimethoxy-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087435
4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087169
methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851473
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 41126928
methyl 2-[6-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41087432

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (CID 41087520) is methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2cc(C(C)C)ccc21.
What is the InChIKey of methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IPMLVGZAAGHJHU-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H25FN2O5S2/c1-15(2)16-6-11-19-20(13-16)32-23(26(19)14-22(28)31-3)25-21(27)5-4-12-33(29,30)18-9-7-17(24)8-10-18/h6-11,13,15H,4-5,12,14H2,1-3H3/b25-23-.
What are the key properties of methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 492.59 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41087520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).