3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one

C17H22N2O3S — CID 90973056

IUPAC3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one
SMILESO=c1scc(O)n1CCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C17H22N2O3S/c20-16-12-23-17(21)19(16)10-4-3-9-18-11-14-8-7-13-5-1-2-6-15(13)22-14/h1-2,5-6,12,14,18,20H,3-4,7-11H2
InChIKeyOAIPWPJDJGTZKB-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.38
Rot. Bonds7

About 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one

3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one (PubChem CID 90973056) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one
PubChem CID90973056
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one
SMILESO=c1scc(O)n1CCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C17H22N2O3S/c20-16-12-23-17(21)19(16)10-4-3-9-18-11-14-8-7-13-5-1-2-6-15(13)22-14/h1-2,5-6,12,14,18,20H,3-4,7-11H2
InChIKeyOAIPWPJDJGTZKB-UHFFFAOYSA-N
XLogP2.38
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one?
The IUPAC name of 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one (CID 90973056) is 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one.
What is the SMILES notation for 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one?
The canonical SMILES for 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one is O=c1scc(O)n1CCCCNCC1CCc2ccccc2O1.
What is the InChIKey of 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one?
The InChIKey is OAIPWPJDJGTZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-16-12-23-17(21)19(16)10-4-3-9-18-11-14-8-7-13-5-1-2-6-15(13)22-14/h1-2,5-6,12,14,18,20H,3-4,7-11H2.
What are the key properties of 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one?
3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one has a molecular weight of 334.44 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one is sourced from PubChem (CID 90973056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).