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

C22H25N3O4S — CID 18281251

IUPAC5-[2-(4-ethoxyphenyl)imino-3-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCCOc1ccc(/N=c2\scc(-c3ccc(O)c(C(N)=O)c3)n2C(C)COC)cc1
InChIInChI=1S/C22H25N3O4S/c1-4-29-17-8-6-16(7-9-17)24-22-25(14(2)12-28-3)19(13-30-22)15-5-10-20(26)18(11-15)21(23)27/h5-11,13-14,26H,4,12H2,1-3H3,(H2,23,27)/b24-22-
InChIKeyIDRPFGASEFIUNO-GYHWCHFESA-N
MW427.53 g/mol
LogP3.86
Rot. Bonds8

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

5-[2-(4-ethoxyphenyl)imino-3-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-hydroxybenzamide (PubChem CID 18281251) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 5-[2-(4-ethoxyphenyl)imino-3-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2-(4-ethoxyphenyl)imino-3-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-hydroxybenzamide
PubChem CID18281251
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name5-[2-(4-ethoxyphenyl)imino-3-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCCOc1ccc(/N=c2\scc(-c3ccc(O)c(C(N)=O)c3)n2C(C)COC)cc1
InChIInChI=1S/C22H25N3O4S/c1-4-29-17-8-6-16(7-9-17)24-22-25(14(2)12-28-3)19(13-30-22)15-5-10-20(26)18(11-15)21(23)27/h5-11,13-14,26H,4,12H2,1-3H3,(H2,23,27)/b24-22-
InChIKeyIDRPFGASEFIUNO-GYHWCHFESA-N
XLogP3.86
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethoxyphenyl)imino-3-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The IUPAC name of 5-[2-(4-ethoxyphenyl)imino-3-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-hydroxybenzamide (CID 18281251) is 5-[2-(4-ethoxyphenyl)imino-3-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2-(4-ethoxyphenyl)imino-3-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2-(4-ethoxyphenyl)imino-3-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-hydroxybenzamide is CCOc1ccc(/N=c2\scc(-c3ccc(O)c(C(N)=O)c3)n2C(C)COC)cc1.
What is the InChIKey of 5-[2-(4-ethoxyphenyl)imino-3-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The InChIKey is IDRPFGASEFIUNO-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-29-17-8-6-16(7-9-17)24-22-25(14(2)12-28-3)19(13-30-22)15-5-10-20(26)18(11-15)21(23)27/h5-11,13-14,26H,4,12H2,1-3H3,(H2,23,27)/b24-22-.
What are the key properties of 5-[2-(4-ethoxyphenyl)imino-3-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-hydroxybenzamide?
5-[2-(4-ethoxyphenyl)imino-3-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-hydroxybenzamide has a molecular weight of 427.53 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethoxyphenyl)imino-3-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-hydroxybenzamide is sourced from PubChem (CID 18281251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).