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

C19H19FN2O3S2 — CID 18832218

IUPACN'-(4-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)c2ccc(F)cc2)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C19H19FN2O3S2/c1-11-15-14(3-2-8-19(15)26-9-10-27-19)25-16(11)18(24)22-21-17(23)12-4-6-13(20)7-5-12/h4-7H,2-3,8-10H2,1H3,(H,21,23)(H,22,24)
InChIKeyRBGJHYPIDCHURO-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.77
Rot. Bonds2

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

N'-(4-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide (PubChem CID 18832218) has the molecular formula C19H19FN2O3S2 and a molecular weight of 406.50 g/mol. Its IUPAC name is N'-(4-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide.

Molecular Properties

Compound NameN'-(4-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide
PubChem CID18832218
Molecular FormulaC19H19FN2O3S2
Molecular Weight406.50 g/mol
Exact Mass406.08
IUPAC NameN'-(4-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)c2ccc(F)cc2)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C19H19FN2O3S2/c1-11-15-14(3-2-8-19(15)26-9-10-27-19)25-16(11)18(24)22-21-17(23)12-4-6-13(20)7-5-12/h4-7H,2-3,8-10H2,1H3,(H,21,23)(H,22,24)
InChIKeyRBGJHYPIDCHURO-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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Related Compounds

3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832161
N-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832131
dimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate
CID 18832272
N-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832150
3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832196
3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832199
N-(1,3-benzothiazol-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832179
(4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone
CID 18832092
N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832178
(4E)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-N'-(4-methylbenzoyl)-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19161540
N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide
CID 19160703
3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157513

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide?
The IUPAC name of N'-(4-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide (CID 18832218) is N'-(4-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide.
What is the SMILES notation for N'-(4-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide?
The canonical SMILES for N'-(4-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide is Cc1c(C(=O)NNC(=O)c2ccc(F)cc2)oc2c1C1(CCC2)SCCS1.
What is the InChIKey of N'-(4-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide?
The InChIKey is RBGJHYPIDCHURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S2/c1-11-15-14(3-2-8-19(15)26-9-10-27-19)25-16(11)18(24)22-21-17(23)12-4-6-13(20)7-5-12/h4-7H,2-3,8-10H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N'-(4-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide?
N'-(4-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'-(4-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide is sourced from PubChem (CID 18832218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).