N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide

C25H22N4O3S2 — CID 24635740

IUPACN-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccccc1)NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C25H22N4O3S2/c30-22(14-15-26-23(31)18-6-2-1-3-7-18)28-29-24(32)19-12-10-17(11-13-19)16-33-25-27-20-8-4-5-9-21(20)34-25/h1-13H,14-16H2,(H,26,31)(H,28,30)(H,29,32)
InChIKeyKEUVQNWYKWTSQN-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.17
Rot. Bonds8

About N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide

N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide (PubChem CID 24635740) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide
PubChem CID24635740
Molecular FormulaC25H22N4O3S2
Molecular Weight490.61 g/mol
Exact Mass490.11
IUPAC NameN-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccccc1)NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C25H22N4O3S2/c30-22(14-15-26-23(31)18-6-2-1-3-7-18)28-29-24(32)19-12-10-17(11-13-19)16-33-25-27-20-8-4-5-9-21(20)34-25/h1-13H,14-16H2,(H,26,31)(H,28,30)(H,29,32)
InChIKeyKEUVQNWYKWTSQN-UHFFFAOYSA-N
XLogP4.17
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-[2-(2-fluorophenyl)acetyl]benzohydrazide
CID 24635702
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
CID 9399058
1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea
CID 24635727
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-[3-(4-cyanophenyl)propanoyl]benzohydrazide
CID 25393773
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 78798944
N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide
CID 24635745
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 27759893
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 46402929
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide
CID 2353656
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 26209944
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 9231645
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide
CID 2408561

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide?
The IUPAC name of N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide (CID 24635740) is N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide.
What is the SMILES notation for N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide?
The canonical SMILES for N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide is O=C(CCNC(=O)c1ccccc1)NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide?
The InChIKey is KEUVQNWYKWTSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c30-22(14-15-26-23(31)18-6-2-1-3-7-18)28-29-24(32)19-12-10-17(11-13-19)16-33-25-27-20-8-4-5-9-21(20)34-25/h1-13H,14-16H2,(H,26,31)(H,28,30)(H,29,32).
What are the key properties of N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide?
N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide has a molecular weight of 490.61 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 24635740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).