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

C22H23N3O6S2 — CID 16924564

IUPACmethyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)C1CCCN1S(=O)(=O)c1ccc(OC)cc1)n2C
InChIInChI=1S/C22H23N3O6S2/c1-24-17-11-6-14(21(27)31-3)13-19(17)32-22(24)23-20(26)18-5-4-12-25(18)33(28,29)16-9-7-15(30-2)8-10-16/h6-11,13,18H,4-5,12H2,1-3H3/b23-22-
InChIKeyHUOLSXGHYASGFW-FCQUAONHSA-N
MW489.58 g/mol
LogP2.32
Rot. Bonds5

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

methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 16924564) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
PubChem CID16924564
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Namemethyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)C1CCCN1S(=O)(=O)c1ccc(OC)cc1)n2C
InChIInChI=1S/C22H23N3O6S2/c1-24-17-11-6-14(21(27)31-3)13-19(17)32-22(24)23-20(26)18-5-4-12-25(18)33(28,29)16-9-7-15(30-2)8-10-16/h6-11,13,18H,4-5,12H2,1-3H3/b23-22-
InChIKeyHUOLSXGHYASGFW-FCQUAONHSA-N
XLogP2.32
TPSA107.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924554
1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16827857
ethyl 3-methyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924178
methyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924220
N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924697
methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16924614
ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924219
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924658
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863046
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924292
1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861661
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 2057492

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate (CID 16924564) is methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(=O)C1CCCN1S(=O)(=O)c1ccc(OC)cc1)n2C.
What is the InChIKey of methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is HUOLSXGHYASGFW-FCQUAONHSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-24-17-11-6-14(21(27)31-3)13-19(17)32-22(24)23-20(26)18-5-4-12-25(18)33(28,29)16-9-7-15(30-2)8-10-16/h6-11,13,18H,4-5,12H2,1-3H3/b23-22-.
What are the key properties of methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?
methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 16924564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).