5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide

C22H23FN4O4S — CID 58966354

IUPAC5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCCCCCOc1ccc(N(C(N)=O)c2nc(-c3ccc(O)c(C(N)=O)c3)cs2)cc1F
InChIInChI=1S/C22H23FN4O4S/c1-2-3-4-9-31-19-8-6-14(11-16(19)23)27(21(25)30)22-26-17(12-32-22)13-5-7-18(28)15(10-13)20(24)29/h5-8,10-12,28H,2-4,9H2,1H3,(H2,24,29)(H2,25,30)
InChIKeyMNBKXHLOXYISJR-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.54
Rot. Bonds9

About 5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide

5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide (PubChem CID 58966354) has the molecular formula C22H23FN4O4S and a molecular weight of 458.52 g/mol. Its IUPAC name is 5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide
PubChem CID58966354
Molecular FormulaC22H23FN4O4S
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC Name5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCCCCCOc1ccc(N(C(N)=O)c2nc(-c3ccc(O)c(C(N)=O)c3)cs2)cc1F
InChIInChI=1S/C22H23FN4O4S/c1-2-3-4-9-31-19-8-6-14(11-16(19)23)27(21(25)30)22-26-17(12-32-22)13-5-7-18(28)15(10-13)20(24)29/h5-8,10-12,28H,2-4,9H2,1H3,(H2,24,29)(H2,25,30)
InChIKeyMNBKXHLOXYISJR-UHFFFAOYSA-N
XLogP4.54
TPSA131.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The IUPAC name of 5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide (CID 58966354) is 5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide is CCCCCOc1ccc(N(C(N)=O)c2nc(-c3ccc(O)c(C(N)=O)c3)cs2)cc1F.
What is the InChIKey of 5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The InChIKey is MNBKXHLOXYISJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S/c1-2-3-4-9-31-19-8-6-14(11-16(19)23)27(21(25)30)22-26-17(12-32-22)13-5-7-18(28)15(10-13)20(24)29/h5-8,10-12,28H,2-4,9H2,1H3,(H2,24,29)(H2,25,30).
What are the key properties of 5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide?
5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide has a molecular weight of 458.52 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(N-carbamoyl-3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]-2-hydroxybenzamide is sourced from PubChem (CID 58966354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).