ethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate

C19H19N5O2S2 — CID 26353052

IUPACethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3s2)c1CN[C@H](C)c1nccs1
InChIInChI=1S/C19H19N5O2S2/c1-3-26-18(25)13-10-22-24(19-23-14-6-4-5-7-16(14)28-19)15(13)11-21-12(2)17-20-8-9-27-17/h4-10,12,21H,3,11H2,1-2H3/t12-/m1/s1
InChIKeyPMJDHFYTJBKSLP-GFCCVEGCSA-N
MW413.53 g/mol
LogP3.97
Rot. Bonds7

About ethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate

ethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate (PubChem CID 26353052) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is ethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate
PubChem CID26353052
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC Nameethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3s2)c1CN[C@H](C)c1nccs1
InChIInChI=1S/C19H19N5O2S2/c1-3-26-18(25)13-10-22-24(19-23-14-6-4-5-7-16(14)28-19)15(13)11-21-12(2)17-20-8-9-27-17/h4-10,12,21H,3,11H2,1-2H3/t12-/m1/s1
InChIKeyPMJDHFYTJBKSLP-GFCCVEGCSA-N
XLogP3.97
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate (CID 26353052) is ethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccccc3s2)c1CN[C@H](C)c1nccs1.
What is the InChIKey of ethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate?
The InChIKey is PMJDHFYTJBKSLP-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-3-26-18(25)13-10-22-24(19-23-14-6-4-5-7-16(14)28-19)15(13)11-21-12(2)17-20-8-9-27-17/h4-10,12,21H,3,11H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate?
ethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate has a molecular weight of 413.53 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzothiazol-2-yl)-5-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 26353052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).