N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C23H26FN3O6S2 — CID 16924394

IUPACN-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C23H26FN3O6S2/c1-31-14-13-26-20-18(32-2)10-11-19(33-3)21(20)34-23(26)25-22(28)17-5-4-12-27(17)35(29,30)16-8-6-15(24)7-9-16/h6-11,17H,4-5,12-14H2,1-3H3/b25-23-
InChIKeyAHQXHAGQNYTRQK-BZZOAKBMSA-N
MW523.61 g/mol
LogP2.79
Rot. Bonds8

About N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16924394) has the molecular formula C23H26FN3O6S2 and a molecular weight of 523.61 g/mol. Its IUPAC name is N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16924394
Molecular FormulaC23H26FN3O6S2
Molecular Weight523.61 g/mol
Exact Mass523.12
IUPAC NameN-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C23H26FN3O6S2/c1-31-14-13-26-20-18(32-2)10-11-19(33-3)21(20)34-23(26)25-22(28)17-5-4-12-27(17)35(29,30)16-8-6-15(24)7-9-16/h6-11,17H,4-5,12-14H2,1-3H3/b25-23-
InChIKeyAHQXHAGQNYTRQK-BZZOAKBMSA-N
XLogP2.79
TPSA99.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862026
methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924572
ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924191
1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924783
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924606
N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924697
(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
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924554
1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924782
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 3560931
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924478

Frequently Asked Questions

What is the IUPAC name of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 16924394) is N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is COCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is AHQXHAGQNYTRQK-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H26FN3O6S2/c1-31-14-13-26-20-18(32-2)10-11-19(33-3)21(20)34-23(26)25-22(28)17-5-4-12-27(17)35(29,30)16-8-6-15(24)7-9-16/h6-11,17H,4-5,12-14H2,1-3H3/b25-23-.
What are the key properties of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16924394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).