methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

C20H18FN3O5S2 — CID 16827538

IUPACmethyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C20H18FN3O5S2/c1-29-19(26)12-4-9-15-17(11-12)30-20(22-15)23-18(25)16-3-2-10-24(16)31(27,28)14-7-5-13(21)6-8-14/h4-9,11,16H,2-3,10H2,1H3,(H,22,23,25)
InChIKeyHCNCMOCDUOROAZ-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.01
Rot. Bonds5

About methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 16827538) has the molecular formula C20H18FN3O5S2 and a molecular weight of 463.51 g/mol. Its IUPAC name is methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID16827538
Molecular FormulaC20H18FN3O5S2
Molecular Weight463.51 g/mol
Exact Mass463.07
IUPAC Namemethyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C20H18FN3O5S2/c1-29-19(26)12-4-9-15-17(11-12)30-20(22-15)23-18(25)16-3-2-10-24(16)31(27,28)14-7-5-13(21)6-8-14/h4-9,11,16H,2-3,10H2,1H3,(H,22,23,25)
InChIKeyHCNCMOCDUOROAZ-UHFFFAOYSA-N
XLogP3.01
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052612
(2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40858724
1-(5-bromothiophen-2-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 24627526
(2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 26857146
(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 27452375
methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052543
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16828886
1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 24644596
(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40860794
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 30261597
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827506
methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304570

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (CID 16827538) is methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)sc2c1.
What is the InChIKey of methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is HCNCMOCDUOROAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5S2/c1-29-19(26)12-4-9-15-17(11-12)30-20(22-15)23-18(25)16-3-2-10-24(16)31(27,28)14-7-5-13(21)6-8-14/h4-9,11,16H,2-3,10H2,1H3,(H,22,23,25).
What are the key properties of methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 16827538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).