N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide

C17H13FN2O5S — CID 4845190

IUPACN-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=C1CCS(=O)(=O)c2ccc(F)cc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13FN2O5S/c18-11-2-4-16-12(8-11)13(5-6-26(16,22)23)19-20-17(21)10-1-3-14-15(7-10)25-9-24-14/h1-4,7-8H,5-6,9H2,(H,20,21)
InChIKeyVNMUNSSUMWKSAU-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.87
Rot. Bonds2

About N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide

N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide (PubChem CID 4845190) has the molecular formula C17H13FN2O5S and a molecular weight of 376.37 g/mol. Its IUPAC name is N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide
PubChem CID4845190
Molecular FormulaC17H13FN2O5S
Molecular Weight376.37 g/mol
Exact Mass376.05
IUPAC NameN-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=C1CCS(=O)(=O)c2ccc(F)cc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13FN2O5S/c18-11-2-4-16-12(8-11)13(5-6-26(16,22)23)19-20-17(21)10-1-3-14-15(7-10)25-9-24-14/h1-4,7-8H,5-6,9H2,(H,20,21)
InChIKeyVNMUNSSUMWKSAU-UHFFFAOYSA-N
XLogP1.87
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9410613
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
N-[[(2R)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7412982
N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide
CID 42912492
N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 135836843
N-[(E)-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 9233208
N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 9233201
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N'-(6-fluoro-2H-thiochromen-4-yl)-1,3-benzodioxole-5-carbohydrazide
CID 2663550
1,3-benzodioxol-5-yl-(2,5-difluorophenyl)methanone
CID 43337477
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide (CID 4845190) is N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide is O=C(NN=C1CCS(=O)(=O)c2ccc(F)cc21)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VNMUNSSUMWKSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O5S/c18-11-2-4-16-12(8-11)13(5-6-26(16,22)23)19-20-17(21)10-1-3-14-15(7-10)25-9-24-14/h1-4,7-8H,5-6,9H2,(H,20,21).
What are the key properties of N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide?
N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 376.37 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4845190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).