2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid

C32H28ClN5O3S — CID 123767531

IUPAC2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccnc(-c4cnc5cnn(C)c5c4)c3)sc2c(-c2ccc(Cl)cc2OC(C)(C)C)c1CC(=O)O
InChIInChI=1S/C32H28ClN5O3S/c1-17-10-24-30(29(22(17)14-28(39)40)21-7-6-20(33)13-27(21)41-32(2,3)4)42-31(37-24)18-8-9-34-23(11-18)19-12-26-25(35-15-19)16-36-38(26)5/h6-13,15-16H,14H2,1-5H3,(H,39,40)
InChIKeyLTLVMUFOKIDQSO-UHFFFAOYSA-N
MW598.13 g/mol
LogP7.74
Rot. Bonds6

About 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid

2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 123767531) has the molecular formula C32H28ClN5O3S and a molecular weight of 598.13 g/mol. Its IUPAC name is 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
PubChem CID123767531
Molecular FormulaC32H28ClN5O3S
Molecular Weight598.13 g/mol
Exact Mass597.16
IUPAC Name2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccnc(-c4cnc5cnn(C)c5c4)c3)sc2c(-c2ccc(Cl)cc2OC(C)(C)C)c1CC(=O)O
InChIInChI=1S/C32H28ClN5O3S/c1-17-10-24-30(29(22(17)14-28(39)40)21-7-6-20(33)13-27(21)41-32(2,3)4)42-31(37-24)18-8-9-34-23(11-18)19-12-26-25(35-15-19)16-36-38(26)5/h6-13,15-16H,14H2,1-5H3,(H,39,40)
InChIKeyLTLVMUFOKIDQSO-UHFFFAOYSA-N
XLogP7.74
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.13
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-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-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-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-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid (CID 123767531) is 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-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-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-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-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccnc(-c4cnc5cnn(C)c5c4)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-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is LTLVMUFOKIDQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN5O3S/c1-17-10-24-30(29(22(17)14-28(39)40)21-7-6-20(33)13-27(21)41-32(2,3)4)42-31(37-24)18-8-9-34-23(11-18)19-12-26-25(35-15-19)16-36-38(26)5/h6-13,15-16H,14H2,1-5H3,(H,39,40).
What are the key properties of 2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid?
2-[7-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-methyl-2-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 598.13 g/mol, XLogP of 7.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-[2-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 123767531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).