(4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

C16H13NO2S2 — CID 885570

IUPAC(4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCOc1ccc(/C=C2/N=C(SC)SC2=O)c2ccccc12
InChIInChI=1S/C16H13NO2S2/c1-19-14-8-7-10(11-5-3-4-6-12(11)14)9-13-15(18)21-16(17-13)20-2/h3-9H,1-2H3/b13-9+
InChIKeyFVUVZTKAWUIJBE-UKTHLTGXSA-N
MW315.42 g/mol
LogP4.18
Rot. Bonds2

About (4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

(4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 885570) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
PubChem CID885570
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name(4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCOc1ccc(/C=C2/N=C(SC)SC2=O)c2ccccc12
InChIInChI=1S/C16H13NO2S2/c1-19-14-8-7-10(11-5-3-4-6-12(11)14)9-13-15(18)21-16(17-13)20-2/h3-9H,1-2H3/b13-9+
InChIKeyFVUVZTKAWUIJBE-UKTHLTGXSA-N
XLogP4.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2230609
[2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2907375
(4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2230438
5-[(4-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2864374
5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2299862
2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2935080
2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one
CID 2940508
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-5-one
CID 6537013
1-(2,2-dibromoethenyl)-4-methoxynaphthalene
CID 154991789
[4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2934210
2-phenyl-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3692253
(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2230574

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (CID 885570) is (4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is COc1ccc(/C=C2/N=C(SC)SC2=O)c2ccccc12.
What is the InChIKey of (4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The InChIKey is FVUVZTKAWUIJBE-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H13NO2S2/c1-19-14-8-7-10(11-5-3-4-6-12(11)14)9-13-15(18)21-16(17-13)20-2/h3-9H,1-2H3/b13-9+.
What are the key properties of (4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
(4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one has a molecular weight of 315.42 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 885570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).