N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide

C22H18FN3O2S — CID 129441270

IUPACN-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
SMILESCC(=NNC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1)c1cccs1
InChIInChI=1S/C22H18FN3O2S/c1-15(20-8-5-13-29-20)25-26-22(28)19(14-16-9-11-18(23)12-10-16)24-21(27)17-6-3-2-4-7-17/h2-14H,1H3,(H,24,27)(H,26,28)/b19-14-,25-15?
InChIKeyYPWDECMYQDWZHR-SIYVUMQMSA-N
MW407.47 g/mol
LogP4.20
Rot. Bonds6

About N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide (PubChem CID 129441270) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
PubChem CID129441270
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC NameN-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
SMILESCC(=NNC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1)c1cccs1
InChIInChI=1S/C22H18FN3O2S/c1-15(20-8-5-13-29-20)25-26-22(28)19(14-16-9-11-18(23)12-10-16)24-21(27)17-6-3-2-4-7-17/h2-14H,1H3,(H,24,27)(H,26,28)/b19-14-,25-15?
InChIKeyYPWDECMYQDWZHR-SIYVUMQMSA-N
XLogP4.20
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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N-[3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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N-[(Z)-1-(4-chlorophenyl)-3-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
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CID 129440332
N-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4300167
N-[(Z)-3-amino-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7380729
N-[(Z)-1-(4-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
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4-methoxy-N-[(Z)-1-thiophen-2-ylethylideneamino]benzamide
CID 6146501

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide (CID 129441270) is N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide is CC(=NNC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1)c1cccs1.
What is the InChIKey of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
The InChIKey is YPWDECMYQDWZHR-SIYVUMQMSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-15(20-8-5-13-29-20)25-26-22(28)19(14-16-9-11-18(23)12-10-16)24-21(27)17-6-3-2-4-7-17/h2-14H,1H3,(H,24,27)(H,26,28)/b19-14-,25-15?.
What are the key properties of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide has a molecular weight of 407.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 129441270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).