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

C21H21N3O3S — CID 16555630

IUPAC5-[3-cyclopropyl-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCCOc1ccc(/N=c2\scc(-c3ccc(O)c(C(N)=O)c3)n2C2CC2)cc1
InChIInChI=1S/C21H21N3O3S/c1-2-27-16-8-4-14(5-9-16)23-21-24(15-6-7-15)18(12-28-21)13-3-10-19(25)17(11-13)20(22)26/h3-5,8-12,15,25H,2,6-7H2,1H3,(H2,22,26)/b23-21-
InChIKeyUGGBLVKJATZPMZ-LNVKXUELSA-N
MW395.48 g/mol
LogP3.99
Rot. Bonds6

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

5-[3-cyclopropyl-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-2-hydroxybenzamide (PubChem CID 16555630) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 5-[3-cyclopropyl-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[3-cyclopropyl-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-2-hydroxybenzamide
PubChem CID16555630
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name5-[3-cyclopropyl-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCCOc1ccc(/N=c2\scc(-c3ccc(O)c(C(N)=O)c3)n2C2CC2)cc1
InChIInChI=1S/C21H21N3O3S/c1-2-27-16-8-4-14(5-9-16)23-21-24(15-6-7-15)18(12-28-21)13-3-10-19(25)17(11-13)20(22)26/h3-5,8-12,15,25H,2,6-7H2,1H3,(H2,22,26)/b23-21-
InChIKeyUGGBLVKJATZPMZ-LNVKXUELSA-N
XLogP3.99
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.99
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-[3-cyclopropyl-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The IUPAC name of 5-[3-cyclopropyl-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-2-hydroxybenzamide (CID 16555630) is 5-[3-cyclopropyl-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[3-cyclopropyl-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-[3-cyclopropyl-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-2-hydroxybenzamide is CCOc1ccc(/N=c2\scc(-c3ccc(O)c(C(N)=O)c3)n2C2CC2)cc1.
What is the InChIKey of 5-[3-cyclopropyl-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The InChIKey is UGGBLVKJATZPMZ-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-27-16-8-4-14(5-9-16)23-21-24(15-6-7-15)18(12-28-21)13-3-10-19(25)17(11-13)20(22)26/h3-5,8-12,15,25H,2,6-7H2,1H3,(H2,22,26)/b23-21-.
What are the key properties of 5-[3-cyclopropyl-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-2-hydroxybenzamide?
5-[3-cyclopropyl-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-2-hydroxybenzamide has a molecular weight of 395.48 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-cyclopropyl-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-2-hydroxybenzamide is sourced from PubChem (CID 16555630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).