ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate

C27H29N3O4S — CID 177120604

IUPACethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3)cn12
InChIInChI=1S/C27H29N3O4S/c1-5-33-24(31)19-12-13-22-23(15-19)35-25-28-20(16-30(22)25)17-8-10-18(11-9-17)21-7-6-14-29(21)26(32)34-27(2,3)4/h8-13,15-16,21H,5-7,14H2,1-4H3
InChIKeyNRQBPYPZLMZSFK-UHFFFAOYSA-N
MW491.61 g/mol
LogP6.46
Rot. Bonds4

About ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate

ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate (PubChem CID 177120604) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate
PubChem CID177120604
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Nameethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3)cn12
InChIInChI=1S/C27H29N3O4S/c1-5-33-24(31)19-12-13-22-23(15-19)35-25-28-20(16-30(22)25)17-8-10-18(11-9-17)21-7-6-14-29(21)26(32)34-27(2,3)4/h8-13,15-16,21H,5-7,14H2,1-4H3
InChIKeyNRQBPYPZLMZSFK-UHFFFAOYSA-N
XLogP6.46
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]pyrrolidine-1-carboxylate
CID 170717641
ethyl 2-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate
CID 164571896
butyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 175792710
tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 167565834
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 74889513
ethyl 2-thiophen-3-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate
CID 139878174
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
CID 155307667
tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 170717116
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine
CID 170717075
tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59450064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate (CID 177120604) is ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3)cn12.
What is the InChIKey of ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
The InChIKey is NRQBPYPZLMZSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-5-33-24(31)19-12-13-22-23(15-19)35-25-28-20(16-30(22)25)17-8-10-18(11-9-17)21-7-6-14-29(21)26(32)34-27(2,3)4/h8-13,15-16,21H,5-7,14H2,1-4H3.
What are the key properties of ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate is sourced from PubChem (CID 177120604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).