5-[2-butylimino-3-[(Z)-(3-fluorophenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide

C21H21FN4O2S — CID 7975018

IUPAC5-[2-butylimino-3-[(Z)-(3-fluorophenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCCCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C\c1cccc(F)c1
InChIInChI=1S/C21H21FN4O2S/c1-2-3-9-24-21-26(25-12-14-5-4-6-16(22)10-14)18(13-29-21)15-7-8-19(27)17(11-15)20(23)28/h4-8,10-13,27H,2-3,9H2,1H3,(H2,23,28)/b24-21-,25-12-
InChIKeyGBEHNYZWCZHNIM-GRGXGTJVSA-N
MW412.49 g/mol
LogP3.74
Rot. Bonds7

About 5-[2-butylimino-3-[(Z)-(3-fluorophenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide

5-[2-butylimino-3-[(Z)-(3-fluorophenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide (PubChem CID 7975018) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-[2-butylimino-3-[(Z)-(3-fluorophenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2-butylimino-3-[(Z)-(3-fluorophenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
PubChem CID7975018
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name5-[2-butylimino-3-[(Z)-(3-fluorophenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCCCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C\c1cccc(F)c1
InChIInChI=1S/C21H21FN4O2S/c1-2-3-9-24-21-26(25-12-14-5-4-6-16(22)10-14)18(13-29-21)15-7-8-19(27)17(11-15)20(23)28/h4-8,10-13,27H,2-3,9H2,1H3,(H2,23,28)/b24-21-,25-12-
InChIKeyGBEHNYZWCZHNIM-GRGXGTJVSA-N
XLogP3.74
TPSA92.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-butylimino-3-[(Z)-(3-fluorophenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The IUPAC name of 5-[2-butylimino-3-[(Z)-(3-fluorophenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide (CID 7975018) is 5-[2-butylimino-3-[(Z)-(3-fluorophenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2-butylimino-3-[(Z)-(3-fluorophenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2-butylimino-3-[(Z)-(3-fluorophenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide is CCCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C\c1cccc(F)c1.
What is the InChIKey of 5-[2-butylimino-3-[(Z)-(3-fluorophenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The InChIKey is GBEHNYZWCZHNIM-GRGXGTJVSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-2-3-9-24-21-26(25-12-14-5-4-6-16(22)10-14)18(13-29-21)15-7-8-19(27)17(11-15)20(23)28/h4-8,10-13,27H,2-3,9H2,1H3,(H2,23,28)/b24-21-,25-12-.
What are the key properties of 5-[2-butylimino-3-[(Z)-(3-fluorophenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
5-[2-butylimino-3-[(Z)-(3-fluorophenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide has a molecular weight of 412.49 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-butylimino-3-[(Z)-(3-fluorophenyl)methylideneamino]-1,3-thiazol-4-yl]-2-hydroxybenzamide is sourced from PubChem (CID 7975018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).