N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C21H16BrN3O3S — CID 135547271

IUPACN-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C21H16BrN3O3S/c22-16-8-9-19(26)15(11-16)13-23-25-21(28)18(12-17-7-4-10-29-17)24-20(27)14-5-2-1-3-6-14/h1-13,26H,(H,24,27)(H,25,28)/b18-12-,23-13+
InChIKeyMNZXQTFOIATSEY-WVVFEJFTSA-N
MW470.35 g/mol
LogP4.14
Rot. Bonds6

About N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 135547271) has the molecular formula C21H16BrN3O3S and a molecular weight of 470.35 g/mol. Its IUPAC name is N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID135547271
Molecular FormulaC21H16BrN3O3S
Molecular Weight470.35 g/mol
Exact Mass469.01
IUPAC NameN-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C21H16BrN3O3S/c22-16-8-9-19(26)15(11-16)13-23-25-21(28)18(12-17-7-4-10-29-17)24-20(27)14-5-2-1-3-6-14/h1-13,26H,(H,24,27)(H,25,28)/b18-12-,23-13+
InChIKeyMNZXQTFOIATSEY-WVVFEJFTSA-N
XLogP4.14
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

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CID 3921404

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 135547271) is N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(N/N=C/c1cc(Br)ccc1O)/C(=C/c1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is MNZXQTFOIATSEY-WVVFEJFTSA-N. The full InChI is InChI=1S/C21H16BrN3O3S/c22-16-8-9-19(26)15(11-16)13-23-25-21(28)18(12-17-7-4-10-29-17)24-20(27)14-5-2-1-3-6-14/h1-13,26H,(H,24,27)(H,25,28)/b18-12-,23-13+.
What are the key properties of N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 470.35 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135547271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).