N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide

C17H15FN4O2S — CID 41248411

IUPACN'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide
SMILESC[C@H](Nc1nc2ccccc2s1)C(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C17H15FN4O2S/c1-10(19-17-20-13-8-4-5-9-14(13)25-17)15(23)21-22-16(24)11-6-2-3-7-12(11)18/h2-10H,1H3,(H,19,20)(H,21,23)(H,22,24)/t10-/m0/s1
InChIKeyAVBGCCFGSGFVSX-JTQLQIEISA-N
MW358.40 g/mol
LogP2.70
Rot. Bonds4

About N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide

N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide (PubChem CID 41248411) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide
PubChem CID41248411
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC NameN'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide
SMILESC[C@H](Nc1nc2ccccc2s1)C(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C17H15FN4O2S/c1-10(19-17-20-13-8-4-5-9-14(13)25-17)15(23)21-22-16(24)11-6-2-3-7-12(11)18/h2-10H,1H3,(H,19,20)(H,21,23)(H,22,24)/t10-/m0/s1
InChIKeyAVBGCCFGSGFVSX-JTQLQIEISA-N
XLogP2.70
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea
CID 8564743
(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide
CID 40812478
N'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 24684809
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea
CID 8564604
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-cycloheptylpropanamide
CID 25487919
N-[(2S)-1-[2-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 41105726
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea
CID 8564684
N'-[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]-2-hydroxybenzohydrazide
CID 97249038
methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate
CID 8564720
2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide
CID 17444124

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide?
The IUPAC name of N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide (CID 41248411) is N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide.
What is the SMILES notation for N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide?
The canonical SMILES for N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide is C[C@H](Nc1nc2ccccc2s1)C(=O)NNC(=O)c1ccccc1F.
What is the InChIKey of N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide?
The InChIKey is AVBGCCFGSGFVSX-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15FN4O2S/c1-10(19-17-20-13-8-4-5-9-14(13)25-17)15(23)21-22-16(24)11-6-2-3-7-12(11)18/h2-10H,1H3,(H,19,20)(H,21,23)(H,22,24)/t10-/m0/s1.
What are the key properties of N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide?
N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide has a molecular weight of 358.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide is sourced from PubChem (CID 41248411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).