3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide

C16H15N3O3S — CID 88862150

IUPAC3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide
SMILESCc1csc(/C=N/NC(=O)c2cccc(/C=C/C(=O)NO)c2)c1
InChIInChI=1S/C16H15N3O3S/c1-11-7-14(23-10-11)9-17-18-16(21)13-4-2-3-12(8-13)5-6-15(20)19-22/h2-10,22H,1H3,(H,18,21)(H,19,20)/b6-5+,17-9+
InChIKeyAWYUPDZUJDPTNP-ZUZMZGHOSA-N
MW329.38 g/mol
LogP2.34
Rot. Bonds5

About 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide

3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide (PubChem CID 88862150) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide
PubChem CID88862150
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide
SMILESCc1csc(/C=N/NC(=O)c2cccc(/C=C/C(=O)NO)c2)c1
InChIInChI=1S/C16H15N3O3S/c1-11-7-14(23-10-11)9-17-18-16(21)13-4-2-3-12(8-13)5-6-15(20)19-22/h2-10,22H,1H3,(H,18,21)(H,19,20)/b6-5+,17-9+
InChIKeyAWYUPDZUJDPTNP-ZUZMZGHOSA-N
XLogP2.34
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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

3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide
CID 118475581
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 172934649
N-[[4-(dimethylamino)phenyl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123854459
2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 88862098
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
CID 88862096
N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 137103483
N-(cinnamylideneamino)-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123609140
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
CID 88862108
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide
CID 123812830
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137052218
1-N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 44507406
N-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88862148

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide (CID 88862150) is 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide is Cc1csc(/C=N/NC(=O)c2cccc(/C=C/C(=O)NO)c2)c1.
What is the InChIKey of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide?
The InChIKey is AWYUPDZUJDPTNP-ZUZMZGHOSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-11-7-14(23-10-11)9-17-18-16(21)13-4-2-3-12(8-13)5-6-15(20)19-22/h2-10,22H,1H3,(H,18,21)(H,19,20)/b6-5+,17-9+.
What are the key properties of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide?
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide has a molecular weight of 329.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 88862150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).