methyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate

C23H23N5O7S — CID 6370942

IUPACmethyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate
SMILESCOC(=O)CCC/C=C1/SCC(NC(=O)c2ccccc2)/C1=N/Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C23H23N5O7S/c1-35-21(29)10-6-5-9-20-22(19(14-36-20)24-23(30)15-7-3-2-4-8-15)26-25-16-11-17(27(31)32)13-18(12-16)28(33)34/h2-4,7-9,11-13,19,25H,5-6,10,14H2,1H3,(H,24,30)/b20-9+,26-22-
InChIKeyQBNKJYJQSGOVLQ-KDSDELDFSA-N
MW513.53 g/mol
LogP4.04
Rot. Bonds10

About methyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate

methyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate (PubChem CID 6370942) has the molecular formula C23H23N5O7S and a molecular weight of 513.53 g/mol. Its IUPAC name is methyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate.

Molecular Properties

Compound Namemethyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate
PubChem CID6370942
Molecular FormulaC23H23N5O7S
Molecular Weight513.53 g/mol
Exact Mass513.13
IUPAC Namemethyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate
SMILESCOC(=O)CCC/C=C1/SCC(NC(=O)c2ccccc2)/C1=N/Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C23H23N5O7S/c1-35-21(29)10-6-5-9-20-22(19(14-36-20)24-23(30)15-7-3-2-4-8-15)26-25-16-11-17(27(31)32)13-18(12-16)28(33)34/h2-4,7-9,11-13,19,25H,5-6,10,14H2,1H3,(H,24,30)/b20-9+,26-22-
InChIKeyQBNKJYJQSGOVLQ-KDSDELDFSA-N
XLogP4.04
TPSA166.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate?
The IUPAC name of methyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate (CID 6370942) is methyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate.
What is the SMILES notation for methyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate?
The canonical SMILES for methyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate is COC(=O)CCC/C=C1/SCC(NC(=O)c2ccccc2)/C1=N/Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of methyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate?
The InChIKey is QBNKJYJQSGOVLQ-KDSDELDFSA-N. The full InChI is InChI=1S/C23H23N5O7S/c1-35-21(29)10-6-5-9-20-22(19(14-36-20)24-23(30)15-7-3-2-4-8-15)26-25-16-11-17(27(31)32)13-18(12-16)28(33)34/h2-4,7-9,11-13,19,25H,5-6,10,14H2,1H3,(H,24,30)/b20-9+,26-22-.
What are the key properties of methyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate?
methyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate has a molecular weight of 513.53 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-[(3Z)-4-benzamido-3-[(3,5-dinitrophenyl)hydrazinylidene]thiolan-2-ylidene]pentanoate is sourced from PubChem (CID 6370942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).