2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide

C20H22N4O3S — CID 17444124

IUPAC2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide
SMILESCOc1ccc(C)cc1CC(=O)NNC(=O)C(C)Nc1nc2ccccc2s1
InChIInChI=1S/C20H22N4O3S/c1-12-8-9-16(27-3)14(10-12)11-18(25)23-24-19(26)13(2)21-20-22-15-6-4-5-7-17(15)28-20/h4-10,13H,11H2,1-3H3,(H,21,22)(H,23,25)(H,24,26)
InChIKeyGVVVWKQPHXEVEL-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.80
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide

2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide (PubChem CID 17444124) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide
PubChem CID17444124
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide
SMILESCOc1ccc(C)cc1CC(=O)NNC(=O)C(C)Nc1nc2ccccc2s1
InChIInChI=1S/C20H22N4O3S/c1-12-8-9-16(27-3)14(10-12)11-18(25)23-24-19(26)13(2)21-20-22-15-6-4-5-7-17(15)28-20/h4-10,13H,11H2,1-3H3,(H,21,22)(H,23,25)(H,24,26)
InChIKeyGVVVWKQPHXEVEL-UHFFFAOYSA-N
XLogP2.80
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.80
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

(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide
CID 40812478
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea
CID 8564684
N-[(2S)-1-[2-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 41105726
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine
CID 43407746
methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate
CID 8564720
N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide
CID 41248411
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea
CID 8564604
methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate
CID 154801902
2-(2,3-dimethylphenoxy)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide
CID 45354022
N-[(2-methoxyphenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142914

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide (CID 17444124) is 2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide is COc1ccc(C)cc1CC(=O)NNC(=O)C(C)Nc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide?
The InChIKey is GVVVWKQPHXEVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12-8-9-16(27-3)14(10-12)11-18(25)23-24-19(26)13(2)21-20-22-15-6-4-5-7-17(15)28-20/h4-10,13H,11H2,1-3H3,(H,21,22)(H,23,25)(H,24,26).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide?
2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide has a molecular weight of 398.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide is sourced from PubChem (CID 17444124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).