5-[3-(benzylideneamino)-2-prop-2-enylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide

C20H18N4O2S — CID 4850996

IUPAC5-[3-(benzylideneamino)-2-prop-2-enylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESC=CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1N=Cc1ccccc1
InChIInChI=1S/C20H18N4O2S/c1-2-10-22-20-24(23-12-14-6-4-3-5-7-14)17(13-27-20)15-8-9-18(25)16(11-15)19(21)26/h2-9,11-13,25H,1,10H2,(H2,21,26)/b22-20-,23-12?
InChIKeyVSSSNJIRDNUBDC-LOHGNFSGSA-N
MW378.46 g/mol
LogP2.99
Rot. Bonds6

About 5-[3-(benzylideneamino)-2-prop-2-enylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide

5-[3-(benzylideneamino)-2-prop-2-enylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide (PubChem CID 4850996) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 5-[3-(benzylideneamino)-2-prop-2-enylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[3-(benzylideneamino)-2-prop-2-enylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide
PubChem CID4850996
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name5-[3-(benzylideneamino)-2-prop-2-enylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESC=CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1N=Cc1ccccc1
InChIInChI=1S/C20H18N4O2S/c1-2-10-22-20-24(23-12-14-6-4-3-5-7-14)17(13-27-20)15-8-9-18(25)16(11-15)19(21)26/h2-9,11-13,25H,1,10H2,(H2,21,26)/b22-20-,23-12?
InChIKeyVSSSNJIRDNUBDC-LOHGNFSGSA-N
XLogP2.99
TPSA92.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzylideneamino)-2-prop-2-enylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The IUPAC name of 5-[3-(benzylideneamino)-2-prop-2-enylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide (CID 4850996) is 5-[3-(benzylideneamino)-2-prop-2-enylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[3-(benzylideneamino)-2-prop-2-enylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-[3-(benzylideneamino)-2-prop-2-enylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide is C=CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1N=Cc1ccccc1.
What is the InChIKey of 5-[3-(benzylideneamino)-2-prop-2-enylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The InChIKey is VSSSNJIRDNUBDC-LOHGNFSGSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-2-10-22-20-24(23-12-14-6-4-3-5-7-14)17(13-27-20)15-8-9-18(25)16(11-15)19(21)26/h2-9,11-13,25H,1,10H2,(H2,21,26)/b22-20-,23-12?.
What are the key properties of 5-[3-(benzylideneamino)-2-prop-2-enylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide?
5-[3-(benzylideneamino)-2-prop-2-enylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide has a molecular weight of 378.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzylideneamino)-2-prop-2-enylimino-1,3-thiazol-4-yl]-2-hydroxybenzamide is sourced from PubChem (CID 4850996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).