(2R)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide

C18H15N3O4S — CID 9086046

IUPAC(2R)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide
SMILESO=C(CSc1nc2ccccc2o1)NNC(=O)[C@H]1Cc2ccccc2O1
InChIInChI=1S/C18H15N3O4S/c22-16(10-26-18-19-12-6-2-4-8-14(12)25-18)20-21-17(23)15-9-11-5-1-3-7-13(11)24-15/h1-8,15H,9-10H2,(H,20,22)(H,21,23)/t15-/m1/s1
InChIKeyXUSPRHOJOQKCEJ-OAHLLOKOSA-N
MW369.40 g/mol
LogP2.07
Rot. Bonds4

About (2R)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide

(2R)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide (PubChem CID 9086046) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is (2R)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name(2R)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide
PubChem CID9086046
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name(2R)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide
SMILESO=C(CSc1nc2ccccc2o1)NNC(=O)[C@H]1Cc2ccccc2O1
InChIInChI=1S/C18H15N3O4S/c22-16(10-26-18-19-12-6-2-4-8-14(12)25-18)20-21-17(23)15-9-11-5-1-3-7-13(11)24-15/h1-8,15H,9-10H2,(H,20,22)(H,21,23)/t15-/m1/s1
InChIKeyXUSPRHOJOQKCEJ-OAHLLOKOSA-N
XLogP2.07
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.07
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-[(1R)-cyclopent-2-en-1-yl]acetohydrazide
CID 9326033
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
CID 9471446
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide
CID 9340002
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide
CID 9471511
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]furan-2-carbohydrazide
CID 7756427
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(cyclopropylcarbamoyl)acetamide
CID 7756295
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide
CID 9471387
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 4811629
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
N-[2-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 9471435

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide?
The IUPAC name of (2R)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide (CID 9086046) is (2R)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for (2R)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide?
The canonical SMILES for (2R)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide is O=C(CSc1nc2ccccc2o1)NNC(=O)[C@H]1Cc2ccccc2O1.
What is the InChIKey of (2R)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide?
The InChIKey is XUSPRHOJOQKCEJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15N3O4S/c22-16(10-26-18-19-12-6-2-4-8-14(12)25-18)20-21-17(23)15-9-11-5-1-3-7-13(11)24-15/h1-8,15H,9-10H2,(H,20,22)(H,21,23)/t15-/m1/s1.
What are the key properties of (2R)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide?
(2R)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide has a molecular weight of 369.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 9086046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).