[7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate

C18H11N5O2S — CID 155619067

IUPAC[7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate
SMILESNc1nc2ccc(-c3cc(OC=O)c4c(ccc5[nH]ncc54)n3)cc2s1
InChIInChI=1S/C18H11N5O2S/c19-18-22-12-2-1-9(5-16(12)26-18)14-6-15(25-8-24)17-10-7-20-23-11(10)3-4-13(17)21-14/h1-8H,(H2,19,22)(H,20,23)
InChIKeyWIZZIFRPVUCCHU-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.51
Rot. Bonds3

About [7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate

[7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate (PubChem CID 155619067) has the molecular formula C18H11N5O2S and a molecular weight of 361.39 g/mol. Its IUPAC name is [7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate.

Molecular Properties

Compound Name[7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate
PubChem CID155619067
Molecular FormulaC18H11N5O2S
Molecular Weight361.39 g/mol
Exact Mass361.06
IUPAC Name[7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate
SMILESNc1nc2ccc(-c3cc(OC=O)c4c(ccc5[nH]ncc54)n3)cc2s1
InChIInChI=1S/C18H11N5O2S/c19-18-22-12-2-1-9(5-16(12)26-18)14-6-15(25-8-24)17-10-7-20-23-11(10)3-4-13(17)21-14/h1-8H,(H2,19,22)(H,20,23)
InChIKeyWIZZIFRPVUCCHU-UHFFFAOYSA-N
XLogP3.51
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

US11649255, Example 24
CID 164718034
N-(1H-indazol-6-yl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine
CID 49806148
6-[(2S,6S)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine
CID 162431175
4-[(7R,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol
CID 162431222
4-[(8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol
CID 162431276
6-[(7S,8R)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine
CID 162431286
6-[(2S,6S,7R)-3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1,3-benzothiazol-2-amine
CID 162431323
4-[(7R,8R,9S)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol
CID 166924176
6-[(2S,7S,8R)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine
CID 169279455
4-[(8R,9S)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol
CID 170247167
4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol
CID 170247168
6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine
CID 170247187

Frequently Asked Questions

What is the IUPAC name of [7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate?
The IUPAC name of [7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate (CID 155619067) is [7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate.
What is the SMILES notation for [7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate?
The canonical SMILES for [7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate is Nc1nc2ccc(-c3cc(OC=O)c4c(ccc5[nH]ncc54)n3)cc2s1.
What is the InChIKey of [7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate?
The InChIKey is WIZZIFRPVUCCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O2S/c19-18-22-12-2-1-9(5-16(12)26-18)14-6-15(25-8-24)17-10-7-20-23-11(10)3-4-13(17)21-14/h1-8H,(H2,19,22)(H,20,23).
What are the key properties of [7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate?
[7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate has a molecular weight of 361.39 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-amino-1,3-benzothiazol-6-yl)-3H-pyrazolo[4,5-f]quinolin-9-yl] formate is sourced from PubChem (CID 155619067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).