3-methyl-5-(naphthalen-1-yldiazenyl)-4-sulfanyl-1,3-thiazol-2-one

C14H11N3OS2 — CID 165111919

IUPAC3-methyl-5-(naphthalen-1-yldiazenyl)-4-sulfanyl-1,3-thiazol-2-one
SMILESCn1c(S)c(/N=N/c2cccc3ccccc23)sc1=O
InChIInChI=1S/C14H11N3OS2/c1-17-13(19)12(20-14(17)18)16-15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8,19H,1H3/b16-15+
InChIKeyCQVCMSUYWZVPNO-FOCLMDBBSA-N
MW301.40 g/mol
LogP4.30
Rot. Bonds2

About 3-methyl-5-(naphthalen-1-yldiazenyl)-4-sulfanyl-1,3-thiazol-2-one

3-methyl-5-(naphthalen-1-yldiazenyl)-4-sulfanyl-1,3-thiazol-2-one (PubChem CID 165111919) has the molecular formula C14H11N3OS2 and a molecular weight of 301.40 g/mol. Its IUPAC name is 3-methyl-5-(naphthalen-1-yldiazenyl)-4-sulfanyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-methyl-5-(naphthalen-1-yldiazenyl)-4-sulfanyl-1,3-thiazol-2-one
PubChem CID165111919
Molecular FormulaC14H11N3OS2
Molecular Weight301.40 g/mol
Exact Mass301.03
IUPAC Name3-methyl-5-(naphthalen-1-yldiazenyl)-4-sulfanyl-1,3-thiazol-2-one
SMILESCn1c(S)c(/N=N/c2cccc3ccccc23)sc1=O
InChIInChI=1S/C14H11N3OS2/c1-17-13(19)12(20-14(17)18)16-15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8,19H,1H3/b16-15+
InChIKeyCQVCMSUYWZVPNO-FOCLMDBBSA-N
XLogP4.30
TPSA46.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(naphthalen-1-yldiazenyl)-4-sulfanyl-1,3-thiazol-2-one?
The IUPAC name of 3-methyl-5-(naphthalen-1-yldiazenyl)-4-sulfanyl-1,3-thiazol-2-one (CID 165111919) is 3-methyl-5-(naphthalen-1-yldiazenyl)-4-sulfanyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-methyl-5-(naphthalen-1-yldiazenyl)-4-sulfanyl-1,3-thiazol-2-one?
The canonical SMILES for 3-methyl-5-(naphthalen-1-yldiazenyl)-4-sulfanyl-1,3-thiazol-2-one is Cn1c(S)c(/N=N/c2cccc3ccccc23)sc1=O.
What is the InChIKey of 3-methyl-5-(naphthalen-1-yldiazenyl)-4-sulfanyl-1,3-thiazol-2-one?
The InChIKey is CQVCMSUYWZVPNO-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H11N3OS2/c1-17-13(19)12(20-14(17)18)16-15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8,19H,1H3/b16-15+.
What are the key properties of 3-methyl-5-(naphthalen-1-yldiazenyl)-4-sulfanyl-1,3-thiazol-2-one?
3-methyl-5-(naphthalen-1-yldiazenyl)-4-sulfanyl-1,3-thiazol-2-one has a molecular weight of 301.40 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(naphthalen-1-yldiazenyl)-4-sulfanyl-1,3-thiazol-2-one is sourced from PubChem (CID 165111919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).