N-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C24H23N3O4S — CID 22301175

IUPACN-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(C)s2)c1
InChIInChI=1S/C24H23N3O4S/c1-16-9-11-20(32-16)15-25-27-24(29)21(26-23(28)17-7-5-4-6-8-17)14-18-13-19(30-2)10-12-22(18)31-3/h4-15H,1-3H3,(H,26,28)(H,27,29)/b21-14+,25-15+
InChIKeyLBSAUOQDAXVOFA-IVYNUYEBSA-N
MW449.53 g/mol
LogP3.99
Rot. Bonds8

About N-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22301175) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22301175
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(C)s2)c1
InChIInChI=1S/C24H23N3O4S/c1-16-9-11-20(32-16)15-25-27-24(29)21(26-23(28)17-7-5-4-6-8-17)14-18-13-19(30-2)10-12-22(18)31-3/h4-15H,1-3H3,(H,26,28)(H,27,29)/b21-14+,25-15+
InChIKeyLBSAUOQDAXVOFA-IVYNUYEBSA-N
XLogP3.99
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2856218
N-[1-(2,5-dimethoxyphenyl)-3-oxo-3-[2-(pyridin-3-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 2866870
N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3349526
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 136715849
N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 129440735
N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 45037689
N-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6080574
N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 12004681
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129440983
N-[(Z)-3-(4-methoxyanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2189845
N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093114
N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135852210

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 22301175) is N-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(C)s2)c1.
What is the InChIKey of N-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is LBSAUOQDAXVOFA-IVYNUYEBSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-16-9-11-20(32-16)15-25-27-24(29)21(26-23(28)17-7-5-4-6-8-17)14-18-13-19(30-2)10-12-22(18)31-3/h4-15H,1-3H3,(H,26,28)(H,27,29)/b21-14+,25-15+.
What are the key properties of N-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22301175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).