1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol

C19H21BrN2O3S — CID 121457888

IUPAC1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol
SMILESCCOc1c(CCCC(O)c2nc3cccc(Br)c3s2)cncc1OC
InChIInChI=1S/C19H21BrN2O3S/c1-3-25-17-12(10-21-11-16(17)24-2)6-4-9-15(23)19-22-14-8-5-7-13(20)18(14)26-19/h5,7-8,10-11,15,23H,3-4,6,9H2,1-2H3
InChIKeyDOHWQSIZPKQGRR-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.92
Rot. Bonds8

About 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol

1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol (PubChem CID 121457888) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol
PubChem CID121457888
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol
SMILESCCOc1c(CCCC(O)c2nc3cccc(Br)c3s2)cncc1OC
InChIInChI=1S/C19H21BrN2O3S/c1-3-25-17-12(10-21-11-16(17)24-2)6-4-9-15(23)19-22-14-8-5-7-13(20)18(14)26-19/h5,7-8,10-11,15,23H,3-4,6,9H2,1-2H3
InChIKeyDOHWQSIZPKQGRR-UHFFFAOYSA-N
XLogP4.92
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol?
The IUPAC name of 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol (CID 121457888) is 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol.
What is the SMILES notation for 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol?
The canonical SMILES for 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol is CCOc1c(CCCC(O)c2nc3cccc(Br)c3s2)cncc1OC.
What is the InChIKey of 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol?
The InChIKey is DOHWQSIZPKQGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-3-25-17-12(10-21-11-16(17)24-2)6-4-9-15(23)19-22-14-8-5-7-13(20)18(14)26-19/h5,7-8,10-11,15,23H,3-4,6,9H2,1-2H3.
What are the key properties of 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol?
1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol has a molecular weight of 437.36 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzothiazol-2-yl)-4-(4-ethoxy-5-methoxy-3-pyridinyl)butan-1-ol is sourced from PubChem (CID 121457888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).