N'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide

C17H13FN2O3S — CID 2663550

IUPACN'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(NNC1=CCSc2ccc(F)cc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13FN2O3S/c18-11-2-4-16-12(8-11)13(5-6-24-16)19-20-17(21)10-1-3-14-15(7-10)23-9-22-14/h1-5,7-8,19H,6,9H2,(H,20,21)
InChIKeyLIZPFCIAXQFCFH-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.94
Rot. Bonds3

About N'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide

N'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide (PubChem CID 2663550) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is N'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide
PubChem CID2663550
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC NameN'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(NNC1=CCSc2ccc(F)cc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13FN2O3S/c18-11-2-4-16-12(8-11)13(5-6-24-16)19-20-17(21)10-1-3-14-15(7-10)23-9-22-14/h1-5,7-8,19H,6,9H2,(H,20,21)
InChIKeyLIZPFCIAXQFCFH-UHFFFAOYSA-N
XLogP2.94
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.94
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

N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-thiophen-2-yl-1,3-benzodioxole-5-carbohydrazide
CID 123140654
N'-(2,3-dihydrothiophen-4-yl)-1,3-benzodioxole-5-carbohydrazide
CID 2368011
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1222040
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 9400374
(1,3-benzodioxole-5-carbonylamino)thiourea
CID 12654315
1,3-benzodioxol-5-yl-(2,5-difluorophenyl)methanone
CID 43337477
N'-(3,5-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275269
N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide
CID 4845190
N'-(2-chloro-4,5-difluorobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 8890859
N'-[2-(4-fluorophenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 4682218

Frequently Asked Questions

What is the IUPAC name of N'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide (CID 2663550) is N'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide is O=C(NNC1=CCSc2ccc(F)cc21)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is LIZPFCIAXQFCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c18-11-2-4-16-12(8-11)13(5-6-24-16)19-20-17(21)10-1-3-14-15(7-10)23-9-22-14/h1-5,7-8,19H,6,9H2,(H,20,21).
What are the key properties of N'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide?
N'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 344.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 2663550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).