2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid

C30H26ClN3O4S — CID 123232986

IUPAC2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3cccc(-c4cnc(=O)[nH]c4)c3)sc2c(-c2ccc(Cl)cc2OC(C)(C)C)c1CC(=O)O
InChIInChI=1S/C30H26ClN3O4S/c1-16-10-23-27(39-28(34-23)18-7-5-6-17(11-18)19-14-32-29(37)33-15-19)26(22(16)13-25(35)36)21-9-8-20(31)12-24(21)38-30(2,3)4/h5-12,14-15H,13H2,1-4H3,(H,35,36)(H,32,33,37)
InChIKeyCIQIOKOYCTVQGF-UHFFFAOYSA-N
MW560.08 g/mol
LogP7.15
Rot. Bonds6

About 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid

2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 123232986) has the molecular formula C30H26ClN3O4S and a molecular weight of 560.08 g/mol. Its IUPAC name is 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid
PubChem CID123232986
Molecular FormulaC30H26ClN3O4S
Molecular Weight560.08 g/mol
Exact Mass559.13
IUPAC Name2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3cccc(-c4cnc(=O)[nH]c4)c3)sc2c(-c2ccc(Cl)cc2OC(C)(C)C)c1CC(=O)O
InChIInChI=1S/C30H26ClN3O4S/c1-16-10-23-27(39-28(34-23)18-7-5-6-17(11-18)19-14-32-29(37)33-15-19)26(22(16)13-25(35)36)21-9-8-20(31)12-24(21)38-30(2,3)4/h5-12,14-15H,13H2,1-4H3,(H,35,36)(H,32,33,37)
InChIKeyCIQIOKOYCTVQGF-UHFFFAOYSA-N
XLogP7.15
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.08
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid (CID 123232986) is 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3cccc(-c4cnc(=O)[nH]c4)c3)sc2c(-c2ccc(Cl)cc2OC(C)(C)C)c1CC(=O)O.
What is the InChIKey of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is CIQIOKOYCTVQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O4S/c1-16-10-23-27(39-28(34-23)18-7-5-6-17(11-18)19-14-32-29(37)33-15-19)26(22(16)13-25(35)36)21-9-8-20(31)12-24(21)38-30(2,3)4/h5-12,14-15H,13H2,1-4H3,(H,35,36)(H,32,33,37).
What are the key properties of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid?
2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 560.08 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[3-(2-oxo-1H-pyrimidin-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 123232986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).