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

C26H27FN4O4S — CID 164571896

IUPACethyl 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
SMILESCCOC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3F)nn12
InChIInChI=1S/C26H27FN4O4S/c1-5-34-23(32)16-9-11-20-21(14-16)36-24-28-22(29-31(20)24)17-10-8-15(13-18(17)27)19-7-6-12-30(19)25(33)35-26(2,3)4/h8-11,13-14,19H,5-7,12H2,1-4H3
InChIKeyHADNSELYQCBVLE-UHFFFAOYSA-N
MW510.59 g/mol
LogP6.00
Rot. Bonds4

About 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

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 (PubChem CID 164571896) has the molecular formula C26H27FN4O4S and a molecular weight of 510.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID164571896
Molecular FormulaC26H27FN4O4S
Molecular Weight510.59 g/mol
Exact Mass510.17
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3F)nn12
InChIInChI=1S/C26H27FN4O4S/c1-5-34-23(32)16-9-11-20-21(14-16)36-24-28-22(29-31(20)24)17-10-8-15(13-18(17)27)19-7-6-12-30(19)25(33)35-26(2,3)4/h8-11,13-14,19H,5-7,12H2,1-4H3
InChIKeyHADNSELYQCBVLE-UHFFFAOYSA-N
XLogP6.00
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate
CID 177120604
tert-butyl 2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]pyrrolidine-1-carboxylate
CID 170717641
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 74889513
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-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine
CID 170717075
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
tert-butyl 2-(4-amino-3-fluorophenyl)piperidine-1-carboxylate
CID 83404783
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164572030
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 170717037
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3F)nn12.
What is the InChIKey of 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?
The InChIKey is HADNSELYQCBVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4S/c1-5-34-23(32)16-9-11-20-21(14-16)36-24-28-22(29-31(20)24)17-10-8-15(13-18(17)27)19-7-6-12-30(19)25(33)35-26(2,3)4/h8-11,13-14,19H,5-7,12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 510.59 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164571896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).