methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate

C20H19FN2O5S2 — CID 25406937

IUPACmethyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cccc(F)c21
InChIInChI=1S/C20H19FN2O5S2/c1-28-18(25)13-23-19-15(21)9-5-10-16(19)29-20(23)22-17(24)11-6-12-30(26,27)14-7-3-2-4-8-14/h2-5,7-10H,6,11-13H2,1H3/b22-20-
InChIKeyHLUNVVVWJBMPQV-XDOYNYLZSA-N
MW450.51 g/mol
LogP2.70
Rot. Bonds7

About methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 25406937) has the molecular formula C20H19FN2O5S2 and a molecular weight of 450.51 g/mol. Its IUPAC name is methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID25406937
Molecular FormulaC20H19FN2O5S2
Molecular Weight450.51 g/mol
Exact Mass450.07
IUPAC Namemethyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cccc(F)c21
InChIInChI=1S/C20H19FN2O5S2/c1-28-18(25)13-23-19-15(21)9-5-10-16(19)29-20(23)22-17(24)11-6-12-30(26,27)14-7-3-2-4-8-14/h2-5,7-10H,6,11-13H2,1H3/b22-20-
InChIKeyHLUNVVVWJBMPQV-XDOYNYLZSA-N
XLogP2.70
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 4619256
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406914
methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 3466649
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41087397
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087273
ethyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406946
methyl 2-[4-fluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4558143
methyl 2-[6-chloro-2-[4-(4-chlorophenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407710
methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952093
methyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40997152
methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16937681
methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40612351

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate (CID 25406937) is methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cccc(F)c21.
What is the InChIKey of methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is HLUNVVVWJBMPQV-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19FN2O5S2/c1-28-18(25)13-23-19-15(21)9-5-10-16(19)29-20(23)22-17(24)11-6-12-30(26,27)14-7-3-2-4-8-14/h2-5,7-10H,6,11-13H2,1H3/b22-20-.
What are the key properties of methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 450.51 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 25406937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).