[(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate

C22H16N2O4S — CID 162451749

IUPAC[(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate
SMILESCC(=O)O/N=C(/c1ccc2sc3ccc([N+](=O)[O-])cc3c2c1)c1ccccc1C
InChIInChI=1S/C22H16N2O4S/c1-13-5-3-4-6-17(13)22(23-28-14(2)25)15-7-9-20-18(11-15)19-12-16(24(26)27)8-10-21(19)29-20/h3-12H,1-2H3/b23-22-
InChIKeyRQFZNIUXDWXTHT-FCQUAONHSA-N
MW404.45 g/mol
LogP5.59
Rot. Bonds4

About [(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate

[(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate (PubChem CID 162451749) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is [(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate
PubChem CID162451749
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Name[(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate
SMILESCC(=O)O/N=C(/c1ccc2sc3ccc([N+](=O)[O-])cc3c2c1)c1ccccc1C
InChIInChI=1S/C22H16N2O4S/c1-13-5-3-4-6-17(13)22(23-28-14(2)25)15-7-9-20-18(11-15)19-12-16(24(26)27)8-10-21(19)29-20/h3-12H,1-2H3/b23-22-
InChIKeyRQFZNIUXDWXTHT-FCQUAONHSA-N
XLogP5.59
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.45
LogP ≤ 55.59
H-Bond Donors ≤ 50
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate
CID 162451784
[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate
CID 162451777
[(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate
CID 134392058
[(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate
CID 162463758
[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate
CID 144596766
[[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
CID 76678118
[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
CID 118347566
[(E)-[(2-methylphenyl)-(5-nitro-7,7-dipropylbenzo[g]fluoren-9-yl)methylidene]amino] acetate
CID 162451765
2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate
CID 76678138
[(Z)-1-(2-methylphenyl)ethylideneamino] acetate
CID 118122967
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 134371027

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate?
The IUPAC name of [(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate (CID 162451749) is [(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate.
What is the SMILES notation for [(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate?
The canonical SMILES for [(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate is CC(=O)O/N=C(/c1ccc2sc3ccc([N+](=O)[O-])cc3c2c1)c1ccccc1C.
What is the InChIKey of [(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate?
The InChIKey is RQFZNIUXDWXTHT-FCQUAONHSA-N. The full InChI is InChI=1S/C22H16N2O4S/c1-13-5-3-4-6-17(13)22(23-28-14(2)25)15-7-9-20-18(11-15)19-12-16(24(26)27)8-10-21(19)29-20/h3-12H,1-2H3/b23-22-.
What are the key properties of [(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate?
[(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate has a molecular weight of 404.45 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate is sourced from PubChem (CID 162451749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).