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

C25H29N3O7S2 — CID 16924191

IUPACethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C25H29N3O7S2/c1-5-35-21(29)15-27-22-19(33-3)12-13-20(34-4)23(22)36-25(27)26-24(30)18-7-6-14-28(18)37(31,32)17-10-8-16(2)9-11-17/h8-13,18H,5-7,14-15H2,1-4H3/b26-25-
InChIKeySPLINXRXPDTURM-QPLCGJKRSA-N
MW547.66 g/mol
LogP2.87
Rot. Bonds8

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

ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16924191) has the molecular formula C25H29N3O7S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID16924191
Molecular FormulaC25H29N3O7S2
Molecular Weight547.66 g/mol
Exact Mass547.14
IUPAC Nameethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C25H29N3O7S2/c1-5-35-21(29)15-27-22-19(33-3)12-13-20(34-4)23(22)36-25(27)26-24(30)18-7-6-14-28(18)37(31,32)17-10-8-16(2)9-11-17/h8-13,18H,5-7,14-15H2,1-4H3/b26-25-
InChIKeySPLINXRXPDTURM-QPLCGJKRSA-N
XLogP2.87
TPSA116.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924572
ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924320
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924394
ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851713
ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924442
ethyl 2-[4,7-dimethoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121044098
ethyl 2-[4,7-dimethoxy-2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912975
ethyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 16924508
ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16937831
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 3560931
(2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41019526
methyl 2-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate (CID 16924191) is ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is SPLINXRXPDTURM-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H29N3O7S2/c1-5-35-21(29)15-27-22-19(33-3)12-13-20(34-4)23(22)36-25(27)26-24(30)18-7-6-14-28(18)37(31,32)17-10-8-16(2)9-11-17/h8-13,18H,5-7,14-15H2,1-4H3/b26-25-.
What are the key properties of ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 547.66 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16924191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).