1-[4-[[4-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]phenyl]ethanone

C17H20N2O2S — CID 2452538

IUPAC1-[4-[[4-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(/N=c2\scc(C)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C17H20N2O2S/c1-12-11-22-17(19(12)10-16-4-3-9-21-16)18-15-7-5-14(6-8-15)13(2)20/h5-8,11,16H,3-4,9-10H2,1-2H3/b18-17-/t16-/m1/s1
InChIKeyYVULFIRAOJPNBV-OTZFSBHDSA-N
MW316.43 g/mol
LogP3.47
Rot. Bonds4

About 1-[4-[[4-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]phenyl]ethanone

1-[4-[[4-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]phenyl]ethanone (PubChem CID 2452538) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[4-[[4-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]phenyl]ethanone
PubChem CID2452538
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-[4-[[4-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(/N=c2\scc(C)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C17H20N2O2S/c1-12-11-22-17(19(12)10-16-4-3-9-21-16)18-15-7-5-14(6-8-15)13(2)20/h5-8,11,16H,3-4,9-10H2,1-2H3/b18-17-/t16-/m1/s1
InChIKeyYVULFIRAOJPNBV-OTZFSBHDSA-N
XLogP3.47
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine
CID 2435615
N-[3-(oxolan-2-ylmethyl)-4-phenyl-2-phenylimino-1,3-thiazol-5-yl]acetamide
CID 44615155
N-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813116
N-(4-ethylphenyl)-3-(oxolan-2-ylmethyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23875611
4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
CID 7720864
4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 3432436
N-(4-acetylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]acetamide
CID 42990782
N-(2-methylphenyl)-4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 23799143
N,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
CID 27350353
N,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
CID 5245119
4-chloro-N-[4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-5-yl]benzamide
CID 44615170
4-(1-benzofuran-2-yl)-N-(4-ethylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
CID 2454032

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]phenyl]ethanone (CID 2452538) is 1-[4-[[4-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]phenyl]ethanone is CC(=O)c1ccc(/N=c2\scc(C)n2C[C@H]2CCCO2)cc1.
What is the InChIKey of 1-[4-[[4-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]phenyl]ethanone?
The InChIKey is YVULFIRAOJPNBV-OTZFSBHDSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12-11-22-17(19(12)10-16-4-3-9-21-16)18-15-7-5-14(6-8-15)13(2)20/h5-8,11,16H,3-4,9-10H2,1-2H3/b18-17-/t16-/m1/s1.
What are the key properties of 1-[4-[[4-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]phenyl]ethanone?
1-[4-[[4-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]phenyl]ethanone has a molecular weight of 316.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]phenyl]ethanone is sourced from PubChem (CID 2452538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).