4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one

C16H16N2O2S — CID 106380341

IUPAC4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(NCc1csc(=O)[nH]1)c1ccc2ccccc2c1O
InChIInChI=1S/C16H16N2O2S/c1-10(17-8-12-9-21-16(20)18-12)13-7-6-11-4-2-3-5-14(11)15(13)19/h2-7,9-10,17,19H,8H2,1H3,(H,18,20)
InChIKeyOGPOCZRMLSAILZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.15
Rot. Bonds4

About 4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one

4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380341) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380341
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(NCc1csc(=O)[nH]1)c1ccc2ccccc2c1O
InChIInChI=1S/C16H16N2O2S/c1-10(17-8-12-9-21-16(20)18-12)13-7-6-11-4-2-3-5-14(11)15(13)19/h2-7,9-10,17,19H,8H2,1H3,(H,18,20)
InChIKeyOGPOCZRMLSAILZ-UHFFFAOYSA-N
XLogP3.15
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one (CID 106380341) is 4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one is CC(NCc1csc(=O)[nH]1)c1ccc2ccccc2c1O.
What is the InChIKey of 4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is OGPOCZRMLSAILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10(17-8-12-9-21-16(20)18-12)13-7-6-11-4-2-3-5-14(11)15(13)19/h2-7,9-10,17,19H,8H2,1H3,(H,18,20).
What are the key properties of 4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 300.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-hydroxynaphthalen-2-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).