N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide

C19H16FN3O4S — CID 9471530

IUPACN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide
SMILESO=C(CCC(=O)c1ccc(F)cc1)NNC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C19H16FN3O4S/c20-13-7-5-12(6-8-13)15(24)9-10-17(25)22-23-18(26)11-28-19-21-14-3-1-2-4-16(14)27-19/h1-8H,9-11H2,(H,22,25)(H,23,26)
InChIKeyMHALGRCZIYYITI-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.87
Rot. Bonds7

About N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide

N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide (PubChem CID 9471530) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide.

Molecular Properties

Compound NameN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide
PubChem CID9471530
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC NameN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide
SMILESO=C(CCC(=O)c1ccc(F)cc1)NNC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C19H16FN3O4S/c20-13-7-5-12(6-8-13)15(24)9-10-17(25)22-23-18(26)11-28-19-21-14-3-1-2-4-16(14)27-19/h1-8H,9-11H2,(H,22,25)(H,23,26)
InChIKeyMHALGRCZIYYITI-UHFFFAOYSA-N
XLogP2.87
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469319
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide
CID 9471511
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide
CID 9427931
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 602357
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
CID 9471446
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]furan-2-carbohydrazide
CID 7756427
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide
CID 9340002
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide
CID 9471387
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 4811629
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-[(1R)-cyclopent-2-en-1-yl]acetohydrazide
CID 9326033
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 26463191
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-methoxybenzohydrazide
CID 9471492

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide?
The IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide (CID 9471530) is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide.
What is the SMILES notation for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide?
The canonical SMILES for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide is O=C(CCC(=O)c1ccc(F)cc1)NNC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide?
The InChIKey is MHALGRCZIYYITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c20-13-7-5-12(6-8-13)15(24)9-10-17(25)22-23-18(26)11-28-19-21-14-3-1-2-4-16(14)27-19/h1-8H,9-11H2,(H,22,25)(H,23,26).
What are the key properties of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide?
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide has a molecular weight of 401.42 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide is sourced from PubChem (CID 9471530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).