4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid

C21H15BrN4O3S — CID 136793608

IUPAC4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1nn(-c2nc3ccc(Br)cc3s2)c2c1[C@H](c1ccc(C(=O)O)cc1)CC(=O)N2
InChIInChI=1S/C21H15BrN4O3S/c1-10-18-14(11-2-4-12(5-3-11)20(28)29)9-17(27)24-19(18)26(25-10)21-23-15-7-6-13(22)8-16(15)30-21/h2-8,14H,9H2,1H3,(H,24,27)(H,28,29)/t14-/m0/s1
InChIKeyXTWNYZIDTVAWLH-AWEZNQCLSA-N
MW483.35 g/mol
LogP4.73
Rot. Bonds3

About 4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid

4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (PubChem CID 136793608) has the molecular formula C21H15BrN4O3S and a molecular weight of 483.35 g/mol. Its IUPAC name is 4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
PubChem CID136793608
Molecular FormulaC21H15BrN4O3S
Molecular Weight483.35 g/mol
Exact Mass482.00
IUPAC Name4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
SMILESCc1nn(-c2nc3ccc(Br)cc3s2)c2c1[C@H](c1ccc(C(=O)O)cc1)CC(=O)N2
InChIInChI=1S/C21H15BrN4O3S/c1-10-18-14(11-2-4-12(5-3-11)20(28)29)9-17(27)24-19(18)26(25-10)21-23-15-7-6-13(22)8-16(15)30-21/h2-8,14H,9H2,1H3,(H,24,27)(H,28,29)/t14-/m0/s1
InChIKeyXTWNYZIDTVAWLH-AWEZNQCLSA-N
XLogP4.73
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135876944
(4R)-1-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871237
(4R)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,6-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793876
(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793593
(4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758548
(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871240
(4R)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-6-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793598
(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-6-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793599
(4S)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793814
2-[4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
CID 136758637
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893134
1-(1,3-benzothiazol-2-yl)-3-methyl-4-pyridin-4-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964933

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The IUPAC name of 4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid (CID 136793608) is 4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is Cc1nn(-c2nc3ccc(Br)cc3s2)c2c1[C@H](c1ccc(C(=O)O)cc1)CC(=O)N2.
What is the InChIKey of 4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
The InChIKey is XTWNYZIDTVAWLH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H15BrN4O3S/c1-10-18-14(11-2-4-12(5-3-11)20(28)29)9-17(27)24-19(18)26(25-10)21-23-15-7-6-13(22)8-16(15)30-21/h2-8,14H,9H2,1H3,(H,24,27)(H,28,29)/t14-/m0/s1.
What are the key properties of 4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid?
4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid has a molecular weight of 483.35 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 136793608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).