methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate

C24H27N3O8S2 — CID 16924572

IUPACmethyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C24H27N3O8S2/c1-32-15-7-9-16(10-8-15)37(30,31)27-13-5-6-17(27)23(29)25-24-26(14-20(28)35-4)21-18(33-2)11-12-19(34-3)22(21)36-24/h7-12,17H,5-6,13-14H2,1-4H3/b25-24-
InChIKeyMAAWZASNWITOJV-IZHYLOQSSA-N
MW549.63 g/mol
LogP2.18
Rot. Bonds8

About methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16924572) has the molecular formula C24H27N3O8S2 and a molecular weight of 549.63 g/mol. Its IUPAC name is methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID16924572
Molecular FormulaC24H27N3O8S2
Molecular Weight549.63 g/mol
Exact Mass549.12
IUPAC Namemethyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C24H27N3O8S2/c1-32-15-7-9-16(10-8-15)37(30,31)27-13-5-6-17(27)23(29)25-24-26(14-20(28)35-4)21-18(33-2)11-12-19(34-3)22(21)36-24/h7-12,17H,5-6,13-14H2,1-4H3/b25-24-
InChIKeyMAAWZASNWITOJV-IZHYLOQSSA-N
XLogP2.18
TPSA125.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924191
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924394
methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16924614
methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 16924793
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924660
(2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41019526
N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 44827524
methyl 2-[4,7-dimethoxy-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121043344
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 3560931
methyl 2-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924236
methyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 16924507
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924606

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate (CID 16924572) is methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is MAAWZASNWITOJV-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H27N3O8S2/c1-32-15-7-9-16(10-8-15)37(30,31)27-13-5-6-17(27)23(29)25-24-26(14-20(28)35-4)21-18(33-2)11-12-19(34-3)22(21)36-24/h7-12,17H,5-6,13-14H2,1-4H3/b25-24-.
What are the key properties of methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 549.63 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16924572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).