7-(4-chlorophenyl)-6-ethyl-5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole;ethyl formate;2-methylpropan-2-ol

C29H33ClN4O3S — CID 142316631

IUPAC7-(4-chlorophenyl)-6-ethyl-5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole;ethyl formate;2-methylpropan-2-ol
SMILESCC(C)(C)O.CCOC=O.CCc1c(C)cc2nc(-c3ccc4[nH]ncc4n3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN4S.C4H10O.C3H6O2/c1-3-15-12(2)10-18-21(20(15)13-4-6-14(23)7-5-13)28-22(26-18)17-9-8-16-19(25-17)11-24-27-16;1-4(2,3)5;1-2-5-3-4/h4-11H,3H2,1-2H3,(H,24,27);5H,1-3H3;3H,2H2,1H3
InChIKeyDCQMWWDNCXJJOL-UHFFFAOYSA-N
MW553.13 g/mol
LogP7.38
Rot. Bonds5

About 7-(4-chlorophenyl)-6-ethyl-5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole;ethyl formate;2-methylpropan-2-ol

7-(4-chlorophenyl)-6-ethyl-5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole;ethyl formate;2-methylpropan-2-ol (PubChem CID 142316631) has the molecular formula C29H33ClN4O3S and a molecular weight of 553.13 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-6-ethyl-5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole;ethyl formate;2-methylpropan-2-ol.

Molecular Properties

Compound Name7-(4-chlorophenyl)-6-ethyl-5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole;ethyl formate;2-methylpropan-2-ol
PubChem CID142316631
Molecular FormulaC29H33ClN4O3S
Molecular Weight553.13 g/mol
Exact Mass552.20
IUPAC Name7-(4-chlorophenyl)-6-ethyl-5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole;ethyl formate;2-methylpropan-2-ol
SMILESCC(C)(C)O.CCOC=O.CCc1c(C)cc2nc(-c3ccc4[nH]ncc4n3)sc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN4S.C4H10O.C3H6O2/c1-3-15-12(2)10-18-21(20(15)13-4-6-14(23)7-5-13)28-22(26-18)17-9-8-16-19(25-17)11-24-27-16;1-4(2,3)5;1-2-5-3-4/h4-11H,3H2,1-2H3,(H,24,27);5H,1-3H3;3H,2H2,1H3
InChIKeyDCQMWWDNCXJJOL-UHFFFAOYSA-N
XLogP7.38
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.13
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-6-ethyl-5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole;ethyl formate;2-methylpropan-2-ol?
The IUPAC name of 7-(4-chlorophenyl)-6-ethyl-5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole;ethyl formate;2-methylpropan-2-ol (CID 142316631) is 7-(4-chlorophenyl)-6-ethyl-5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole;ethyl formate;2-methylpropan-2-ol.
What is the SMILES notation for 7-(4-chlorophenyl)-6-ethyl-5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole;ethyl formate;2-methylpropan-2-ol?
The canonical SMILES for 7-(4-chlorophenyl)-6-ethyl-5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole;ethyl formate;2-methylpropan-2-ol is CC(C)(C)O.CCOC=O.CCc1c(C)cc2nc(-c3ccc4[nH]ncc4n3)sc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-6-ethyl-5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole;ethyl formate;2-methylpropan-2-ol?
The InChIKey is DCQMWWDNCXJJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4S.C4H10O.C3H6O2/c1-3-15-12(2)10-18-21(20(15)13-4-6-14(23)7-5-13)28-22(26-18)17-9-8-16-19(25-17)11-24-27-16;1-4(2,3)5;1-2-5-3-4/h4-11H,3H2,1-2H3,(H,24,27);5H,1-3H3;3H,2H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-6-ethyl-5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole;ethyl formate;2-methylpropan-2-ol?
7-(4-chlorophenyl)-6-ethyl-5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole;ethyl formate;2-methylpropan-2-ol has a molecular weight of 553.13 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-6-ethyl-5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-benzothiazole;ethyl formate;2-methylpropan-2-ol is sourced from PubChem (CID 142316631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).