ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate

C25H29N3O5S2 — CID 16924320

IUPACethyl 2-[5,6-dimethyl-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)sc2cc(C)c(C)cc21
InChIInChI=1S/C25H29N3O5S2/c1-5-33-23(29)15-27-21-13-17(3)18(4)14-22(21)34-25(27)26-24(30)20-7-6-12-28(20)35(31,32)19-10-8-16(2)9-11-19/h8-11,13-14,20H,5-7,12,15H2,1-4H3/b26-25-
InChIKeyHULSDGAKBZGNDN-QPLCGJKRSA-N
MW515.66 g/mol
LogP3.47
Rot. Bonds6

About ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16924320) has the molecular formula C25H29N3O5S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID16924320
Molecular FormulaC25H29N3O5S2
Molecular Weight515.66 g/mol
Exact Mass515.15
IUPAC Nameethyl 2-[5,6-dimethyl-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)sc2cc(C)c(C)cc21
InChIInChI=1S/C25H29N3O5S2/c1-5-33-23(29)15-27-21-13-17(3)18(4)14-22(21)34-25(27)26-24(30)20-7-6-12-28(20)35(31,32)19-10-8-16(2)9-11-19/h8-11,13-14,20H,5-7,12,15H2,1-4H3/b26-25-
InChIKeyHULSDGAKBZGNDN-QPLCGJKRSA-N
XLogP3.47
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851713
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-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924442
methyl 2-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924236
ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924191
methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16924238
ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 44960515
ethyl 3-methyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924178
ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40891752
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924521
ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924219
ethyl 2-[5,6-dimethyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41102473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate (CID 16924320) is ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5,6-dimethyl-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)sc2cc(C)c(C)cc21.
What is the InChIKey of ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is HULSDGAKBZGNDN-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H29N3O5S2/c1-5-33-23(29)15-27-21-13-17(3)18(4)14-22(21)34-25(27)26-24(30)20-7-6-12-28(20)35(31,32)19-10-8-16(2)9-11-19/h8-11,13-14,20H,5-7,12,15H2,1-4H3/b26-25-.
What are the key properties of ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 515.66 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16924320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).