2-(1,3-benzothiazol-3-ium-2-yl)-5-[(4-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione

C22H19N4O3S+ — CID 42569168

IUPAC2-(1,3-benzothiazol-3-ium-2-yl)-5-[(4-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCOc1ccc(Cn2c(C)c3c(=O)n(-c4[nH+]c5ccccc5s4)[nH]c3cc2=O)cc1
InChIInChI=1S/C22H18N4O3S/c1-13-20-17(11-19(27)25(13)12-14-7-9-15(29-2)10-8-14)24-26(21(20)28)22-23-16-5-3-4-6-18(16)30-22/h3-11,24H,12H2,1-2H3/p+1
InChIKeyHLGMLVFWUUHBDV-UHFFFAOYSA-O
MW419.49 g/mol
LogP2.87
Rot. Bonds4

About 2-(1,3-benzothiazol-3-ium-2-yl)-5-[(4-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione

2-(1,3-benzothiazol-3-ium-2-yl)-5-[(4-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 42569168) has the molecular formula C22H19N4O3S+ and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-3-ium-2-yl)-5-[(4-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-3-ium-2-yl)-5-[(4-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID42569168
Molecular FormulaC22H19N4O3S+
Molecular Weight419.49 g/mol
Exact Mass419.12
IUPAC Name2-(1,3-benzothiazol-3-ium-2-yl)-5-[(4-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCOc1ccc(Cn2c(C)c3c(=O)n(-c4[nH+]c5ccccc5s4)[nH]c3cc2=O)cc1
InChIInChI=1S/C22H18N4O3S/c1-13-20-17(11-19(27)25(13)12-14-7-9-15(29-2)10-8-14)24-26(21(20)28)22-23-16-5-3-4-6-18(16)30-22/h3-11,24H,12H2,1-2H3/p+1
InChIKeyHLGMLVFWUUHBDV-UHFFFAOYSA-O
XLogP2.87
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 42581707
2-(2-chlorophenyl)-5-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 71557325
4-methyl-2-phenyl-5-(pyridin-3-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 4112136
11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one
CID 11676281
6-chloro-1,3-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 57423840
2-(4-fluorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 42537056
2-(1,3-benzothiazol-2-yl)-4-ethyl-5-(2-methoxyethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 17020021
2-(2-chlorophenyl)-4-[(3-methoxyphenoxy)methyl]-5-(pyridin-3-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 58358136
2-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-[(3-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 143962684
5-butyl-4-methyl-2-phenyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 5296574
2-(4,6-dimethylpyrimidin-2-yl)-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 16646021
2-(4-chlorophenyl)-5-ethyl-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 66494735

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-3-ium-2-yl)-5-[(4-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-(1,3-benzothiazol-3-ium-2-yl)-5-[(4-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 42569168) is 2-(1,3-benzothiazol-3-ium-2-yl)-5-[(4-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-(1,3-benzothiazol-3-ium-2-yl)-5-[(4-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-(1,3-benzothiazol-3-ium-2-yl)-5-[(4-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is COc1ccc(Cn2c(C)c3c(=O)n(-c4[nH+]c5ccccc5s4)[nH]c3cc2=O)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-3-ium-2-yl)-5-[(4-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is HLGMLVFWUUHBDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18N4O3S/c1-13-20-17(11-19(27)25(13)12-14-7-9-15(29-2)10-8-14)24-26(21(20)28)22-23-16-5-3-4-6-18(16)30-22/h3-11,24H,12H2,1-2H3/p+1.
What are the key properties of 2-(1,3-benzothiazol-3-ium-2-yl)-5-[(4-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
2-(1,3-benzothiazol-3-ium-2-yl)-5-[(4-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 419.49 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-3-ium-2-yl)-5-[(4-methoxyphenyl)methyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 42569168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).