N'-(2-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide

C19H19FN2O3S2 — CID 18832221

IUPACN'-(2-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)c2ccccc2F)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C19H19FN2O3S2/c1-11-15-14(7-4-8-19(15)26-9-10-27-19)25-16(11)18(24)22-21-17(23)12-5-2-3-6-13(12)20/h2-3,5-6H,4,7-10H2,1H3,(H,21,23)(H,22,24)
InChIKeyLUTXHRCWIGYWKU-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.77
Rot. Bonds2

About N'-(2-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide

N'-(2-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide (PubChem CID 18832221) has the molecular formula C19H19FN2O3S2 and a molecular weight of 406.50 g/mol. Its IUPAC name is N'-(2-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide.

Molecular Properties

Compound NameN'-(2-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide
PubChem CID18832221
Molecular FormulaC19H19FN2O3S2
Molecular Weight406.50 g/mol
Exact Mass406.08
IUPAC NameN'-(2-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)c2ccccc2F)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C19H19FN2O3S2/c1-11-15-14(7-4-8-19(15)26-9-10-27-19)25-16(11)18(24)22-21-17(23)12-5-2-3-6-13(12)20/h2-3,5-6H,4,7-10H2,1H3,(H,21,23)(H,22,24)
InChIKeyLUTXHRCWIGYWKU-UHFFFAOYSA-N
XLogP3.77
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide?
The IUPAC name of N'-(2-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide (CID 18832221) is N'-(2-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide.
What is the SMILES notation for N'-(2-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide?
The canonical SMILES for N'-(2-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide is Cc1c(C(=O)NNC(=O)c2ccccc2F)oc2c1C1(CCC2)SCCS1.
What is the InChIKey of N'-(2-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide?
The InChIKey is LUTXHRCWIGYWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S2/c1-11-15-14(7-4-8-19(15)26-9-10-27-19)25-16(11)18(24)22-21-17(23)12-5-2-3-6-13(12)20/h2-3,5-6H,4,7-10H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N'-(2-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide?
N'-(2-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide has a molecular weight of 406.50 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide is sourced from PubChem (CID 18832221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).