N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide

C16H12FN3O5S — CID 6529446

IUPACN-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide
SMILESO=C(N/N=C1/CCS(=O)(=O)c2ccc(F)cc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12FN3O5S/c17-11-4-5-15-13(9-11)14(6-7-26(15,24)25)18-19-16(21)10-2-1-3-12(8-10)20(22)23/h1-5,8-9H,6-7H2,(H,19,21)/b18-14-
InChIKeyJDTPVBLTUMHBLX-JXAWBTAJSA-N
MW377.35 g/mol
LogP2.05
Rot. Bonds3

About N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide

N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide (PubChem CID 6529446) has the molecular formula C16H12FN3O5S and a molecular weight of 377.35 g/mol. Its IUPAC name is N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide
PubChem CID6529446
Molecular FormulaC16H12FN3O5S
Molecular Weight377.35 g/mol
Exact Mass377.05
IUPAC NameN-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide
SMILESO=C(N/N=C1/CCS(=O)(=O)c2ccc(F)cc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12FN3O5S/c17-11-4-5-15-13(9-11)14(6-7-26(15,24)25)18-19-16(21)10-2-1-3-12(8-10)20(22)23/h1-5,8-9H,6-7H2,(H,19,21)/b18-14-
InChIKeyJDTPVBLTUMHBLX-JXAWBTAJSA-N
XLogP2.05
TPSA118.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-fluorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3353114
N-[(Z)-1-(2,5-difluorophenyl)ethylideneamino]-3-nitrobenzamide
CID 9016019
3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide
CID 7102753
N-(5-fluoro-2-hydroxyphenyl)-3-nitrobenzamide
CID 90714767
N-[1-(4-fluorophenyl)cyclopentyl]-3-nitrobenzamide
CID 51126175
N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide
CID 9015889
(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
CID 19157193
N-(3,5-difluorophenyl)-3-nitrobenzamide
CID 2990730
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide
CID 6865590
N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 171135939

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide?
The IUPAC name of N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide (CID 6529446) is N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide.
What is the SMILES notation for N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide?
The canonical SMILES for N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide is O=C(N/N=C1/CCS(=O)(=O)c2ccc(F)cc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide?
The InChIKey is JDTPVBLTUMHBLX-JXAWBTAJSA-N. The full InChI is InChI=1S/C16H12FN3O5S/c17-11-4-5-15-13(9-11)14(6-7-26(15,24)25)18-19-16(21)10-2-1-3-12(8-10)20(22)23/h1-5,8-9H,6-7H2,(H,19,21)/b18-14-.
What are the key properties of N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide?
N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide has a molecular weight of 377.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide is sourced from PubChem (CID 6529446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).