N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide

C17H13ClFN3O4S — CID 9427931

IUPACN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide
SMILESO=C(COc1ccc(F)cc1Cl)NNC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C17H13ClFN3O4S/c18-11-7-10(19)5-6-13(11)25-8-15(23)21-22-16(24)9-27-17-20-12-3-1-2-4-14(12)26-17/h1-7H,8-9H2,(H,21,23)(H,22,24)
InChIKeyPNMPWWQPCUVZJJ-UHFFFAOYSA-N
MW409.83 g/mol
LogP2.94
Rot. Bonds6

About N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide

N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide (PubChem CID 9427931) has the molecular formula C17H13ClFN3O4S and a molecular weight of 409.83 g/mol. Its IUPAC name is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide
PubChem CID9427931
Molecular FormulaC17H13ClFN3O4S
Molecular Weight409.83 g/mol
Exact Mass409.03
IUPAC NameN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide
SMILESO=C(COc1ccc(F)cc1Cl)NNC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C17H13ClFN3O4S/c18-11-7-10(19)5-6-13(11)25-8-15(23)21-22-16(24)9-27-17-20-12-3-1-2-4-14(12)26-17/h1-7H,8-9H2,(H,21,23)(H,22,24)
InChIKeyPNMPWWQPCUVZJJ-UHFFFAOYSA-N
XLogP2.94
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 52.94
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

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
2-(2-chloro-4-fluorophenoxy)-N'-[2-(2-fluorophenyl)sulfanylacetyl]acetohydrazide
CID 9428838
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide
CID 9471530
1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469319
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 9438955
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-fluorophenyl)acetamide
CID 1219106
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
CID 9471446
2-(2-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835977
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chlorophenyl)acetamide
CID 708751
(E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide
CID 9471535
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole
CID 851419

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide?
The IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide (CID 9427931) is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide.
What is the SMILES notation for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide?
The canonical SMILES for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide is O=C(COc1ccc(F)cc1Cl)NNC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide?
The InChIKey is PNMPWWQPCUVZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O4S/c18-11-7-10(19)5-6-13(11)25-8-15(23)21-22-16(24)9-27-17-20-12-3-1-2-4-14(12)26-17/h1-7H,8-9H2,(H,21,23)(H,22,24).
What are the key properties of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide?
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide has a molecular weight of 409.83 g/mol, XLogP of 2.94, 6 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]-2-(2-chloro-4-fluorophenoxy)acetohydrazide is sourced from PubChem (CID 9427931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).