1-[2-(1,3-benzothiazol-2-yl)ethyl]pyrrole-2-carbohydrazide

C14H14N4OS — CID 24711863

IUPAC1-[2-(1,3-benzothiazol-2-yl)ethyl]pyrrole-2-carbohydrazide
SMILESNNC(=O)c1cccn1CCc1nc2ccccc2s1
InChIInChI=1S/C14H14N4OS/c15-17-14(19)11-5-3-8-18(11)9-7-13-16-10-4-1-2-6-12(10)20-13/h1-6,8H,7,9,15H2,(H,17,19)
InChIKeyMFMOKLQNWJFKHZ-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.94
Rot. Bonds4

About 1-[2-(1,3-benzothiazol-2-yl)ethyl]pyrrole-2-carbohydrazide

1-[2-(1,3-benzothiazol-2-yl)ethyl]pyrrole-2-carbohydrazide (PubChem CID 24711863) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)ethyl]pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)ethyl]pyrrole-2-carbohydrazide
PubChem CID24711863
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)ethyl]pyrrole-2-carbohydrazide
SMILESNNC(=O)c1cccn1CCc1nc2ccccc2s1
InChIInChI=1S/C14H14N4OS/c15-17-14(19)11-5-3-8-18(11)9-7-13-16-10-4-1-2-6-12(10)20-13/h1-6,8H,7,9,15H2,(H,17,19)
InChIKeyMFMOKLQNWJFKHZ-UHFFFAOYSA-N
XLogP1.94
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-pyrazol-1-ylbenzamide
CID 86991844
(4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 16569520
N-(1,3-benzothiazol-2-yl)-1-methylpyrrole-2-carboxamide
CID 110467037
3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 27161964
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate
CID 78822451
2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methylpropanamide;hydrochloride
CID 119272618
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
3-(1,3-benzothiazol-2-yl)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)propan-1-one
CID 146039543

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)ethyl]pyrrole-2-carbohydrazide?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)ethyl]pyrrole-2-carbohydrazide (CID 24711863) is 1-[2-(1,3-benzothiazol-2-yl)ethyl]pyrrole-2-carbohydrazide.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)ethyl]pyrrole-2-carbohydrazide?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)ethyl]pyrrole-2-carbohydrazide is NNC(=O)c1cccn1CCc1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)ethyl]pyrrole-2-carbohydrazide?
The InChIKey is MFMOKLQNWJFKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c15-17-14(19)11-5-3-8-18(11)9-7-13-16-10-4-1-2-6-12(10)20-13/h1-6,8H,7,9,15H2,(H,17,19).
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)ethyl]pyrrole-2-carbohydrazide?
1-[2-(1,3-benzothiazol-2-yl)ethyl]pyrrole-2-carbohydrazide has a molecular weight of 286.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-yl)ethyl]pyrrole-2-carbohydrazide is sourced from PubChem (CID 24711863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).