(2R,4R)-2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]-4-hydroxypyrrolidine-1-carboxylic acid

C21H17FN4O4S — CID 174162404

IUPAC(2R,4R)-2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)sc1nc(-c3ccc([C@H]4C[C@@H](O)CN4C(=O)O)cc3F)cn12
InChIInChI=1S/C21H17FN4O4S/c22-14-5-10(17-7-12(27)8-26(17)21(29)30)1-3-13(14)15-9-25-16-4-2-11(19(23)28)6-18(16)31-20(25)24-15/h1-6,9,12,17,27H,7-8H2,(H2,23,28)(H,29,30)/t12-,17-/m1/s1
InChIKeyAGSJOCRJYCVZDE-SJKOYZFVSA-N
MW440.46 g/mol
LogP3.24
Rot. Bonds3

About (2R,4R)-2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]-4-hydroxypyrrolidine-1-carboxylic acid

(2R,4R)-2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 174162404) has the molecular formula C21H17FN4O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is (2R,4R)-2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID174162404
Molecular FormulaC21H17FN4O4S
Molecular Weight440.46 g/mol
Exact Mass440.10
IUPAC Name(2R,4R)-2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)sc1nc(-c3ccc([C@H]4C[C@@H](O)CN4C(=O)O)cc3F)cn12
InChIInChI=1S/C21H17FN4O4S/c22-14-5-10(17-7-12(27)8-26(17)21(29)30)1-3-13(14)15-9-25-16-4-2-11(19(23)28)6-18(16)31-20(25)24-15/h1-6,9,12,17,27H,7-8H2,(H2,23,28)(H,29,30)/t12-,17-/m1/s1
InChIKeyAGSJOCRJYCVZDE-SJKOYZFVSA-N
XLogP3.24
TPSA121.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]-4-hydroxypyrrolidine-1-carboxylic acid (CID 174162404) is (2R,4R)-2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]-4-hydroxypyrrolidine-1-carboxylic acid is NC(=O)c1ccc2c(c1)sc1nc(-c3ccc([C@H]4C[C@@H](O)CN4C(=O)O)cc3F)cn12.
What is the InChIKey of (2R,4R)-2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is AGSJOCRJYCVZDE-SJKOYZFVSA-N. The full InChI is InChI=1S/C21H17FN4O4S/c22-14-5-10(17-7-12(27)8-26(17)21(29)30)1-3-13(14)15-9-25-16-4-2-11(19(23)28)6-18(16)31-20(25)24-15/h1-6,9,12,17,27H,7-8H2,(H2,23,28)(H,29,30)/t12-,17-/m1/s1.
What are the key properties of (2R,4R)-2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]-4-hydroxypyrrolidine-1-carboxylic acid?
(2R,4R)-2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 440.46 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174162404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).