1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid

C25H26N2O5S — CID 123373781

IUPAC1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid
SMILESCC(Oc1cc(-c2ccc(C3(C(=O)O)CCCC3)c(O)c2)cc2ncsc12)C1CNC(=O)C1
InChIInChI=1S/C25H26N2O5S/c1-14(17-11-22(29)26-12-17)32-21-10-16(8-19-23(21)33-13-27-19)15-4-5-18(20(28)9-15)25(24(30)31)6-2-3-7-25/h4-5,8-10,13-14,17,28H,2-3,6-7,11-12H2,1H3,(H,26,29)(H,30,31)
InChIKeyQBNRFDCFQKHIPJ-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.47
Rot. Bonds6

About 1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid

1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid (PubChem CID 123373781) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid
PubChem CID123373781
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid
SMILESCC(Oc1cc(-c2ccc(C3(C(=O)O)CCCC3)c(O)c2)cc2ncsc12)C1CNC(=O)C1
InChIInChI=1S/C25H26N2O5S/c1-14(17-11-22(29)26-12-17)32-21-10-16(8-19-23(21)33-13-27-19)15-4-5-18(20(28)9-15)25(24(30)31)6-2-3-7-25/h4-5,8-10,13-14,17,28H,2-3,6-7,11-12H2,1H3,(H,26,29)(H,30,31)
InChIKeyQBNRFDCFQKHIPJ-UHFFFAOYSA-N
XLogP4.47
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-[(1R)-1-[[2-methyl-5-[6-(trifluoromethyl)pyridin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 118386446
(4R)-4-[(1R)-1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 118396487
4-[1-[[5-(5-Fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 123170701
4-[1-[[5-[1-(Difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 123172568
4-[1-[[2-Methyl-5-[6-(trifluoromethyl)pyridin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 124017668
(4R)-4-[1-[[2-methyl-5-[6-(trifluoromethyl)pyridin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 139298286
(4R)-4-[1-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 139298292
(4R)-4-[(1R)-1-[[5-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 148033593
(4R)-4-[(1R)-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 162573931
4-[(1R)-1-[[2-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 162573933
(4R)-4-[(1R)-1-[[5-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842810
4-[(1R)-1-[[5-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842811

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid (CID 123373781) is 1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid is CC(Oc1cc(-c2ccc(C3(C(=O)O)CCCC3)c(O)c2)cc2ncsc12)C1CNC(=O)C1.
What is the InChIKey of 1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid?
The InChIKey is QBNRFDCFQKHIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-14(17-11-22(29)26-12-17)32-21-10-16(8-19-23(21)33-13-27-19)15-4-5-18(20(28)9-15)25(24(30)31)6-2-3-7-25/h4-5,8-10,13-14,17,28H,2-3,6-7,11-12H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid?
1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid has a molecular weight of 466.56 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 123373781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).