3-fluoro-5-formyl-4-hydroxy-N-[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzamide

C21H18FN3O3S — CID 163230100

IUPAC3-fluoro-5-formyl-4-hydroxy-N-[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESO=Cc1cc(C(=O)Nc2ncc(-c3cccc(N4CCCC4)c3)s2)cc(F)c1O
InChIInChI=1S/C21H18FN3O3S/c22-17-10-14(8-15(12-26)19(17)27)20(28)24-21-23-11-18(29-21)13-4-3-5-16(9-13)25-6-1-2-7-25/h3-5,8-12,27H,1-2,6-7H2,(H,23,24,28)
InChIKeyWRBCJFIKTXONAZ-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.32
Rot. Bonds5

About 3-fluoro-5-formyl-4-hydroxy-N-[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzamide

3-fluoro-5-formyl-4-hydroxy-N-[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 163230100) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-fluoro-5-formyl-4-hydroxy-N-[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-5-formyl-4-hydroxy-N-[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID163230100
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name3-fluoro-5-formyl-4-hydroxy-N-[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESO=Cc1cc(C(=O)Nc2ncc(-c3cccc(N4CCCC4)c3)s2)cc(F)c1O
InChIInChI=1S/C21H18FN3O3S/c22-17-10-14(8-15(12-26)19(17)27)20(28)24-21-23-11-18(29-21)13-4-3-5-16(9-13)25-6-1-2-7-25/h3-5,8-12,27H,1-2,6-7H2,(H,23,24,28)
InChIKeyWRBCJFIKTXONAZ-UHFFFAOYSA-N
XLogP4.32
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-formyl-4-hydroxy-N-[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-fluoro-5-formyl-4-hydroxy-N-[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzamide (CID 163230100) is 3-fluoro-5-formyl-4-hydroxy-N-[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-fluoro-5-formyl-4-hydroxy-N-[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-fluoro-5-formyl-4-hydroxy-N-[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzamide is O=Cc1cc(C(=O)Nc2ncc(-c3cccc(N4CCCC4)c3)s2)cc(F)c1O.
What is the InChIKey of 3-fluoro-5-formyl-4-hydroxy-N-[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is WRBCJFIKTXONAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c22-17-10-14(8-15(12-26)19(17)27)20(28)24-21-23-11-18(29-21)13-4-3-5-16(9-13)25-6-1-2-7-25/h3-5,8-12,27H,1-2,6-7H2,(H,23,24,28).
What are the key properties of 3-fluoro-5-formyl-4-hydroxy-N-[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzamide?
3-fluoro-5-formyl-4-hydroxy-N-[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 411.46 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-formyl-4-hydroxy-N-[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 163230100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).