4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione

C18H27N5O6S — CID 59880366

IUPAC4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione
SMILESCN/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)CC(=O)C(=O)C(C)(C)N=O)o1
InChIInChI=1S/C18H27N5O6S/c1-18(2,21-26)17(25)15(24)10-22(4)9-13-5-6-14(29-13)12-30-8-7-20-16(19-3)11-23(27)28/h5-6,11,19-20H,7-10,12H2,1-4H3/b16-11-
InChIKeyMIWCGLXUHFSMLR-WJDWOHSUSA-N
MW441.51 g/mol
LogP1.51
Rot. Bonds15

About 4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione

4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione (PubChem CID 59880366) has the molecular formula C18H27N5O6S and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione.

Molecular Properties

Compound Name4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione
PubChem CID59880366
Molecular FormulaC18H27N5O6S
Molecular Weight441.51 g/mol
Exact Mass441.17
IUPAC Name4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione
SMILESCN/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)CC(=O)C(=O)C(C)(C)N=O)o1
InChIInChI=1S/C18H27N5O6S/c1-18(2,21-26)17(25)15(24)10-22(4)9-13-5-6-14(29-13)12-30-8-7-20-16(19-3)11-23(27)28/h5-6,11,19-20H,7-10,12H2,1-4H3/b16-11-
InChIKeyMIWCGLXUHFSMLR-WJDWOHSUSA-N
XLogP1.51
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

4-methyl-1-[methyl-[[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione
CID 18710730
4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione
CID 73458377
N-methyl-N-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]nitrous amide
CID 175674039
calcium;acetic acid;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 173157323
1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70573052
(Z)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 3036985
bismuth;2,3-dihydroxybutanedioate;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 19379519
dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine)
CID 173341039
5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate
CID 139594610
bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,1,2-tricarboxylate
CID 173269458
5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde
CID 85370101
1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88785073

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione?
The IUPAC name of 4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione (CID 59880366) is 4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione.
What is the SMILES notation for 4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione?
The canonical SMILES for 4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione is CN/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)CC(=O)C(=O)C(C)(C)N=O)o1.
What is the InChIKey of 4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione?
The InChIKey is MIWCGLXUHFSMLR-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H27N5O6S/c1-18(2,21-26)17(25)15(24)10-22(4)9-13-5-6-14(29-13)12-30-8-7-20-16(19-3)11-23(27)28/h5-6,11,19-20H,7-10,12H2,1-4H3/b16-11-.
What are the key properties of 4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione?
4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione has a molecular weight of 441.51 g/mol, XLogP of 1.51, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[methyl-[[5-[2-[[(Z)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosopentane-2,3-dione is sourced from PubChem (CID 59880366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).