6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-propan-2-yl-1,3-benzothiazol-7-ol

C20H23N3O2S — CID 144830338

About 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-propan-2-yl-1,3-benzothiazol-7-ol

6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-propan-2-yl-1,3-benzothiazol-7-ol (PubChem CID 144830338) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-propan-2-yl-1,3-benzothiazol-7-ol.

Molecular Properties

• Compound Name: 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-propan-2-yl-1,3-benzothiazol-7-ol
• PubChem CID: 144830338
• Molecular Formula: C20H23N3O2S
• Molecular Weight: 369.49 g/mol
• Exact Mass: 369.15
• IUPAC Name: 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-propan-2-yl-1,3-benzothiazol-7-ol
• SMILES: CN[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(C)C)sc3c2O)nc1
• InChI: InChI=1S/C20H23N3O2S/c1-12(2)20-23-15-8-9-16(18(24)19(15)26-20)25-17-10-7-14(11-22-17)6-5-13(3)21-4/h5-13,21,24H,1-4H3/b6-5+/t13-/m0/s1
• InChIKey: CQAHTVXSNFEYOR-GFUIURDCSA-N
• XLogP: 4.93
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.49
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-propan-2-yl-1,3-benzothiazol-7-ol?

The IUPAC name of 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-propan-2-yl-1,3-benzothiazol-7-ol (CID 144830338) is 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-propan-2-yl-1,3-benzothiazol-7-ol.

What is the SMILES notation for 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-propan-2-yl-1,3-benzothiazol-7-ol?

The canonical SMILES for 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-propan-2-yl-1,3-benzothiazol-7-ol is CN[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(C)C)sc3c2O)nc1.

What is the InChIKey of 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-propan-2-yl-1,3-benzothiazol-7-ol?

The InChIKey is CQAHTVXSNFEYOR-GFUIURDCSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-12(2)20-23-15-8-9-16(18(24)19(15)26-20)25-17-10-7-14(11-22-17)6-5-13(3)21-4/h5-13,21,24H,1-4H3/b6-5+/t13-/m0/s1.

What are the key properties of 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-propan-2-yl-1,3-benzothiazol-7-ol?

6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-propan-2-yl-1,3-benzothiazol-7-ol has a molecular weight of 369.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-propan-2-yl-1,3-benzothiazol-7-ol is sourced from PubChem (CID 144830338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).