5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one

C10H8N4OS — CID 96599066

IUPAC5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one
SMILESNC1=NN(c2ccc3ncsc3c2)C(=O)C1
InChIInChI=1S/C10H8N4OS/c11-9-4-10(15)14(13-9)6-1-2-7-8(3-6)16-5-12-7/h1-3,5H,4H2,(H2,11,13)
InChIKeyNEFUEWZZAMSOAN-UHFFFAOYSA-N
MW232.27 g/mol
LogP1.31
Rot. Bonds1

About 5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one

5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one (PubChem CID 96599066) has the molecular formula C10H8N4OS and a molecular weight of 232.27 g/mol. Its IUPAC name is 5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one
PubChem CID96599066
Molecular FormulaC10H8N4OS
Molecular Weight232.27 g/mol
Exact Mass232.04
IUPAC Name5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one
SMILESNC1=NN(c2ccc3ncsc3c2)C(=O)C1
InChIInChI=1S/C10H8N4OS/c11-9-4-10(15)14(13-9)6-1-2-7-8(3-6)16-5-12-7/h1-3,5H,4H2,(H2,11,13)
InChIKeyNEFUEWZZAMSOAN-UHFFFAOYSA-N
XLogP1.31
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-6-yl)-4-methylimidazolidin-2-one
CID 59636211
2-(1,3-benzothiazol-6-yl)triazol-4-amine
CID 107806802
5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one
CID 59939902
1-(4-amino-3-pyridinyl)-3-(1,3-benzothiazol-6-yl)imidazolidin-2-one
CID 59636228
1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 107802173
1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione
CID 107806702
1-(1,3-benzothiazol-6-yl)-3-(ethylamino)pyrrolidin-2-one
CID 114002787
1-(1,3-benzothiazol-6-yl)-6,7-dihydro-5H-indol-4-one
CID 107801156
3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione
CID 114002839
methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate
CID 107802150
3-(1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridin-2-amine
CID 107805988
6-bromo-1,3-benzothiazole;hydrazine
CID 174420817

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one?
The IUPAC name of 5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one (CID 96599066) is 5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one?
The canonical SMILES for 5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one is NC1=NN(c2ccc3ncsc3c2)C(=O)C1.
What is the InChIKey of 5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one?
The InChIKey is NEFUEWZZAMSOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4OS/c11-9-4-10(15)14(13-9)6-1-2-7-8(3-6)16-5-12-7/h1-3,5H,4H2,(H2,11,13).
What are the key properties of 5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one?
5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one has a molecular weight of 232.27 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 96599066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).