ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate

C26H31N3O6S2 — CID 16924219

IUPACethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C26H31N3O6S2/c1-4-34-16-15-28-21-13-10-19(25(31)35-5-2)17-23(21)36-26(28)27-24(30)22-7-6-14-29(22)37(32,33)20-11-8-18(3)9-12-20/h8-13,17,22H,4-7,14-16H2,1-3H3/b27-26-
InChIKeySDIMVHBXAHCCIR-RQZHXJHFSA-N
MW545.68 g/mol
LogP3.51
Rot. Bonds9

About ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 16924219) has the molecular formula C26H31N3O6S2 and a molecular weight of 545.68 g/mol. Its IUPAC name is ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
PubChem CID16924219
Molecular FormulaC26H31N3O6S2
Molecular Weight545.68 g/mol
Exact Mass545.17
IUPAC Nameethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C26H31N3O6S2/c1-4-34-16-15-28-21-13-10-19(25(31)35-5-2)17-23(21)36-26(28)27-24(30)22-7-6-14-29(22)37(32,33)20-11-8-18(3)9-12-20/h8-13,17,22H,4-7,14-16H2,1-3H3/b27-26-
InChIKeySDIMVHBXAHCCIR-RQZHXJHFSA-N
XLogP3.51
TPSA107.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924220
ethyl 3-methyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924178
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863160
1-(4-methylphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924267
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863367
ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3265072
ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924320
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863165
methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 16924564
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863172
ethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 3523549
methyl 3-(2-ethoxyethyl)-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4050787

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate (CID 16924219) is ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate is CCOCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is SDIMVHBXAHCCIR-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H31N3O6S2/c1-4-34-16-15-28-21-13-10-19(25(31)35-5-2)17-23(21)36-26(28)27-24(30)22-7-6-14-29(22)37(32,33)20-11-8-18(3)9-12-20/h8-13,17,22H,4-7,14-16H2,1-3H3/b27-26-.
What are the key properties of ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate?
ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 545.68 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 16924219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).