5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide

C22H25N3O3S — CID 7973899

IUPAC5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCCc1ccc(/N=c2\scc(-c3ccc(O)c(C(N)=O)c3)n2[C@@H](C)COC)cc1
InChIInChI=1S/C22H25N3O3S/c1-4-15-5-8-17(9-6-15)24-22-25(14(2)12-28-3)19(13-29-22)16-7-10-20(26)18(11-16)21(23)27/h5-11,13-14,26H,4,12H2,1-3H3,(H2,23,27)/b24-22-/t14-/m0/s1
InChIKeyHYYCSXRUWUHDBU-PYVZMHERSA-N
MW411.53 g/mol
LogP4.02
Rot. Bonds7

About 5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide

5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide (PubChem CID 7973899) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide
PubChem CID7973899
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCCc1ccc(/N=c2\scc(-c3ccc(O)c(C(N)=O)c3)n2[C@@H](C)COC)cc1
InChIInChI=1S/C22H25N3O3S/c1-4-15-5-8-17(9-6-15)24-22-25(14(2)12-28-3)19(13-29-22)16-7-10-20(26)18(11-16)21(23)27/h5-11,13-14,26H,4,12H2,1-3H3,(H2,23,27)/b24-22-/t14-/m0/s1
InChIKeyHYYCSXRUWUHDBU-PYVZMHERSA-N
XLogP4.02
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The IUPAC name of 5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide (CID 7973899) is 5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide is CCc1ccc(/N=c2\scc(-c3ccc(O)c(C(N)=O)c3)n2[C@@H](C)COC)cc1.
What is the InChIKey of 5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The InChIKey is HYYCSXRUWUHDBU-PYVZMHERSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-15-5-8-17(9-6-15)24-22-25(14(2)12-28-3)19(13-29-22)16-7-10-20(26)18(11-16)21(23)27/h5-11,13-14,26H,4,12H2,1-3H3,(H2,23,27)/b24-22-/t14-/m0/s1.
What are the key properties of 5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide has a molecular weight of 411.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide is sourced from PubChem (CID 7973899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).