3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol

C16H21N3O2S2 — CID 59229151

IUPAC3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol
SMILESCOC(C)C1CSC(c2nc3ccc(NCCCO)cc3s2)=N1
InChIInChI=1S/C16H21N3O2S2/c1-10(21-2)13-9-22-15(19-13)16-18-12-5-4-11(8-14(12)23-16)17-6-3-7-20/h4-5,8,10,13,17,20H,3,6-7,9H2,1-2H3
InChIKeyWHFVEMBONDDZJC-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.99
Rot. Bonds7

About 3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol

3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol (PubChem CID 59229151) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol
PubChem CID59229151
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol
SMILESCOC(C)C1CSC(c2nc3ccc(NCCCO)cc3s2)=N1
InChIInChI=1S/C16H21N3O2S2/c1-10(21-2)13-9-22-15(19-13)16-18-12-5-4-11(8-14(12)23-16)17-6-3-7-20/h4-5,8,10,13,17,20H,3,6-7,9H2,1-2H3
InChIKeyWHFVEMBONDDZJC-UHFFFAOYSA-N
XLogP2.99
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol?
The IUPAC name of 3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol (CID 59229151) is 3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol is COC(C)C1CSC(c2nc3ccc(NCCCO)cc3s2)=N1.
What is the InChIKey of 3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol?
The InChIKey is WHFVEMBONDDZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-10(21-2)13-9-22-15(19-13)16-18-12-5-4-11(8-14(12)23-16)17-6-3-7-20/h4-5,8,10,13,17,20H,3,6-7,9H2,1-2H3.
What are the key properties of 3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol?
3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol has a molecular weight of 351.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(1-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]amino]propan-1-ol is sourced from PubChem (CID 59229151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).