7-ethyl-5-methoxy-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol

C17H19N3O2S — CID 10042219

IUPAC7-ethyl-5-methoxy-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol
SMILESCCc1c(O)c(OC)c(Cc2cccnc2)c2nc(NC)sc12
InChIInChI=1S/C17H19N3O2S/c1-4-11-14(21)15(22-3)12(8-10-6-5-7-19-9-10)13-16(11)23-17(18-2)20-13/h5-7,9,21H,4,8H2,1-3H3,(H,18,20)
InChIKeyDJDVLAQLBAQKTR-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.60
Rot. Bonds5

About 7-ethyl-5-methoxy-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol

7-ethyl-5-methoxy-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol (PubChem CID 10042219) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 7-ethyl-5-methoxy-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name7-ethyl-5-methoxy-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol
PubChem CID10042219
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name7-ethyl-5-methoxy-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol
SMILESCCc1c(O)c(OC)c(Cc2cccnc2)c2nc(NC)sc12
InChIInChI=1S/C17H19N3O2S/c1-4-11-14(21)15(22-3)12(8-10-6-5-7-19-9-10)13-16(11)23-17(18-2)20-13/h5-7,9,21H,4,8H2,1-3H3,(H,18,20)
InChIKeyDJDVLAQLBAQKTR-UHFFFAOYSA-N
XLogP3.60
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-methoxy-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol?
The IUPAC name of 7-ethyl-5-methoxy-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol (CID 10042219) is 7-ethyl-5-methoxy-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol.
What is the SMILES notation for 7-ethyl-5-methoxy-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol?
The canonical SMILES for 7-ethyl-5-methoxy-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol is CCc1c(O)c(OC)c(Cc2cccnc2)c2nc(NC)sc12.
What is the InChIKey of 7-ethyl-5-methoxy-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol?
The InChIKey is DJDVLAQLBAQKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-4-11-14(21)15(22-3)12(8-10-6-5-7-19-9-10)13-16(11)23-17(18-2)20-13/h5-7,9,21H,4,8H2,1-3H3,(H,18,20).
What are the key properties of 7-ethyl-5-methoxy-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol?
7-ethyl-5-methoxy-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol has a molecular weight of 329.43 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-methoxy-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-ol is sourced from PubChem (CID 10042219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).