ethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate

C37H32N10O6S2 — CID 159016901

IUPACethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1.COC(=O)c1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIInChI=1S/C19H17N5O3S.C18H15N5O3S/c1-2-27-18(26)11-4-3-5-12(8-11)20-10-16(25)23-19-22-15-7-6-14-13(9-21-24-14)17(15)28-19;1-26-17(25)10-3-2-4-11(7-10)19-9-15(24)22-18-21-14-6-5-13-12(8-20-23-13)16(14)27-18/h3-9,20H,2,10H2,1H3,(H,21,24)(H,22,23,25);2-8,19H,9H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyJTEYORGEMCJNKJ-UHFFFAOYSA-N
MW776.86 g/mol
LogP6.41
Rot. Bonds11

About ethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate

ethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate (PubChem CID 159016901) has the molecular formula C37H32N10O6S2 and a molecular weight of 776.86 g/mol. Its IUPAC name is ethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate
PubChem CID159016901
Molecular FormulaC37H32N10O6S2
Molecular Weight776.86 g/mol
Exact Mass776.19
IUPAC Nameethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1.COC(=O)c1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIInChI=1S/C19H17N5O3S.C18H15N5O3S/c1-2-27-18(26)11-4-3-5-12(8-11)20-10-16(25)23-19-22-15-7-6-14-13(9-21-24-14)17(15)28-19;1-26-17(25)10-3-2-4-11(7-10)19-9-15(24)22-18-21-14-6-5-13-12(8-20-23-13)16(14)27-18/h3-9,20H,2,10H2,1H3,(H,21,24)(H,22,23,25);2-8,19H,9H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyJTEYORGEMCJNKJ-UHFFFAOYSA-N
XLogP6.41
TPSA218.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500776.86
LogP ≤ 56.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze ethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-chloro-5-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]benzoate
CID 57951270
3-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoic acid
CID 57951277
ethyl 2-chloro-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzoate
CID 57951305
methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate
CID 57951384
ethyl 2-fluoro-5-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]benzoate
CID 57951420
propan-2-yl 2-chloro-5-[[2-methyl-1-oxo-1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)propan-2-yl]amino]benzoate
CID 57951425
propan-2-yl 2-chloro-5-[[1-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzoate
CID 57951427
ethyl 2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]benzoate
CID 24769478
ethyl 2-fluoro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate
CID 57951273
ethyl 2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate
CID 57951303
ethyl 3-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate
CID 57951356
propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate
CID 88980352

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate (CID 159016901) is ethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate is CCOC(=O)c1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1.COC(=O)c1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1.
What is the InChIKey of ethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate?
The InChIKey is JTEYORGEMCJNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S.C18H15N5O3S/c1-2-27-18(26)11-4-3-5-12(8-11)20-10-16(25)23-19-22-15-7-6-14-13(9-21-24-14)17(15)28-19;1-26-17(25)10-3-2-4-11(7-10)19-9-15(24)22-18-21-14-6-5-13-12(8-20-23-13)16(14)27-18/h3-9,20H,2,10H2,1H3,(H,21,24)(H,22,23,25);2-8,19H,9H2,1H3,(H,20,23)(H,21,22,24).
What are the key properties of ethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate?
ethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate has a molecular weight of 776.86 g/mol, XLogP of 6.41, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate;methyl 3-[[2-oxo-2-(6H-pyrazolo[5,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate is sourced from PubChem (CID 159016901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).