[(E)-[1-(2,4-dimethyl-4-nitrocyclohexa-1,5-dien-1-yl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate

C24H21N3O7S — CID 172934515

IUPAC[(E)-[1-(2,4-dimethyl-4-nitrocyclohexa-1,5-dien-1-yl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate
SMILESCC(=O)O/N=C(/C(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)C1=C(C)CC(C)([N+](=O)[O-])C=C1
InChIInChI=1S/C24H21N3O7S/c1-15-14-24(3,27(32)33)13-12-21(15)22(25-34-16(2)28)23(29)17-4-8-19(9-5-17)35-20-10-6-18(7-11-20)26(30)31/h4-13H,14H2,1-3H3/b25-22+
InChIKeyNAHAMGCXTZHESG-YYDJUVGSSA-N
MW495.51 g/mol
LogP5.16
Rot. Bonds8

About [(E)-[1-(2,4-dimethyl-4-nitrocyclohexa-1,5-dien-1-yl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate

[(E)-[1-(2,4-dimethyl-4-nitrocyclohexa-1,5-dien-1-yl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate (PubChem CID 172934515) has the molecular formula C24H21N3O7S and a molecular weight of 495.51 g/mol. Its IUPAC name is [(E)-[1-(2,4-dimethyl-4-nitrocyclohexa-1,5-dien-1-yl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-(2,4-dimethyl-4-nitrocyclohexa-1,5-dien-1-yl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate
PubChem CID172934515
Molecular FormulaC24H21N3O7S
Molecular Weight495.51 g/mol
Exact Mass495.11
IUPAC Name[(E)-[1-(2,4-dimethyl-4-nitrocyclohexa-1,5-dien-1-yl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate
SMILESCC(=O)O/N=C(/C(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)C1=C(C)CC(C)([N+](=O)[O-])C=C1
InChIInChI=1S/C24H21N3O7S/c1-15-14-24(3,27(32)33)13-12-21(15)22(25-34-16(2)28)23(29)17-4-8-19(9-5-17)35-20-10-6-18(7-11-20)26(30)31/h4-13H,14H2,1-3H3/b25-22+
InChIKeyNAHAMGCXTZHESG-YYDJUVGSSA-N
XLogP5.16
TPSA142.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(2,4-dimethyl-4-nitrocyclohexa-1,5-dien-1-yl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate?
The IUPAC name of [(E)-[1-(2,4-dimethyl-4-nitrocyclohexa-1,5-dien-1-yl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate (CID 172934515) is [(E)-[1-(2,4-dimethyl-4-nitrocyclohexa-1,5-dien-1-yl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-(2,4-dimethyl-4-nitrocyclohexa-1,5-dien-1-yl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate?
The canonical SMILES for [(E)-[1-(2,4-dimethyl-4-nitrocyclohexa-1,5-dien-1-yl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate is CC(=O)O/N=C(/C(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)C1=C(C)CC(C)([N+](=O)[O-])C=C1.
What is the InChIKey of [(E)-[1-(2,4-dimethyl-4-nitrocyclohexa-1,5-dien-1-yl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate?
The InChIKey is NAHAMGCXTZHESG-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H21N3O7S/c1-15-14-24(3,27(32)33)13-12-21(15)22(25-34-16(2)28)23(29)17-4-8-19(9-5-17)35-20-10-6-18(7-11-20)26(30)31/h4-13H,14H2,1-3H3/b25-22+.
What are the key properties of [(E)-[1-(2,4-dimethyl-4-nitrocyclohexa-1,5-dien-1-yl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate?
[(E)-[1-(2,4-dimethyl-4-nitrocyclohexa-1,5-dien-1-yl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate has a molecular weight of 495.51 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(2,4-dimethyl-4-nitrocyclohexa-1,5-dien-1-yl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 172934515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).