2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide

C18H16F2N4O2S — CID 43054267

IUPAC2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide
SMILESCn1/c(=N/NC(=O)CCNC(=O)c2ccc(F)cc2F)sc2ccccc21
InChIInChI=1S/C18H16F2N4O2S/c1-24-14-4-2-3-5-15(14)27-18(24)23-22-16(25)8-9-21-17(26)12-7-6-11(19)10-13(12)20/h2-7,10H,8-9H2,1H3,(H,21,26)(H,22,25)/b23-18-
InChIKeyIFRLYYWLFWNJIX-NKFKGCMQSA-N
MW390.42 g/mol
LogP2.27
Rot. Bonds5

About 2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide

2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide (PubChem CID 43054267) has the molecular formula C18H16F2N4O2S and a molecular weight of 390.42 g/mol. Its IUPAC name is 2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide
PubChem CID43054267
Molecular FormulaC18H16F2N4O2S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide
SMILESCn1/c(=N/NC(=O)CCNC(=O)c2ccc(F)cc2F)sc2ccccc21
InChIInChI=1S/C18H16F2N4O2S/c1-24-14-4-2-3-5-15(14)27-18(24)23-22-16(25)8-9-21-17(26)12-7-6-11(19)10-13(12)20/h2-7,10H,8-9H2,1H3,(H,21,26)(H,22,25)/b23-18-
InChIKeyIFRLYYWLFWNJIX-NKFKGCMQSA-N
XLogP2.27
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-[(2-phenylacetyl)amino]propanamide
CID 43054265
2-fluoro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900936
2-(3,4-dimethylphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 7928815
2,4-difluoro-N-[3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 30457128
N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide
CID 7928957
2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900940
2,4-difluoro-N-[3-(2-hydroxyanilino)-3-oxopropyl]benzamide
CID 51314532
N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide
CID 76869138
2-(benzylcarbamoylamino)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 46560431
2,4-difluoro-N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]benzamide
CID 43039090
2,4-difluoro-N-[3-oxo-3-(2,2,2-trifluoroethylamino)propyl]benzamide
CID 78802712
N-[2-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]phenyl]pyrrolidine-1-carboxamide
CID 55736984

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide (CID 43054267) is 2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide is Cn1/c(=N/NC(=O)CCNC(=O)c2ccc(F)cc2F)sc2ccccc21.
What is the InChIKey of 2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide?
The InChIKey is IFRLYYWLFWNJIX-NKFKGCMQSA-N. The full InChI is InChI=1S/C18H16F2N4O2S/c1-24-14-4-2-3-5-15(14)27-18(24)23-22-16(25)8-9-21-17(26)12-7-6-11(19)10-13(12)20/h2-7,10H,8-9H2,1H3,(H,21,26)(H,22,25)/b23-18-.
What are the key properties of 2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide?
2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide has a molecular weight of 390.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 43054267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).