methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate

C21H18ClF2N3O5S2 — CID 16924793

IUPACmethyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C21H18ClF2N3O5S2/c1-32-18(28)11-26-19-15(24)9-13(23)10-17(19)33-21(26)25-20(29)16-3-2-8-27(16)34(30,31)14-6-4-12(22)5-7-14/h4-7,9-10,16H,2-3,8,11H2,1H3/b25-21-
InChIKeyCOFKDOKFPAECCT-DAFNUICNSA-N
MW529.97 g/mol
LogP3.09
Rot. Bonds5

About methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16924793) has the molecular formula C21H18ClF2N3O5S2 and a molecular weight of 529.97 g/mol. Its IUPAC name is methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID16924793
Molecular FormulaC21H18ClF2N3O5S2
Molecular Weight529.97 g/mol
Exact Mass529.03
IUPAC Namemethyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C21H18ClF2N3O5S2/c1-32-18(28)11-26-19-15(24)9-13(23)10-17(19)33-21(26)25-20(29)16-3-2-8-27(16)34(30,31)14-6-4-12(22)5-7-14/h4-7,9-10,16H,2-3,8,11H2,1H3/b25-21-
InChIKeyCOFKDOKFPAECCT-DAFNUICNSA-N
XLogP3.09
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.97
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924783
1-(4-chlorophenyl)sulfonyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924814
methyl 2-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924236
methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 16937682
methyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 16924507
methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924572
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924865
1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924807
1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924782
methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16924238
methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952242
methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16924614

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate (CID 16924793) is methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is COFKDOKFPAECCT-DAFNUICNSA-N. The full InChI is InChI=1S/C21H18ClF2N3O5S2/c1-32-18(28)11-26-19-15(24)9-13(23)10-17(19)33-21(26)25-20(29)16-3-2-8-27(16)34(30,31)14-6-4-12(22)5-7-14/h4-7,9-10,16H,2-3,8,11H2,1H3/b25-21-.
What are the key properties of methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 529.97 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16924793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).