4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-1,4-dihydropyrazol-5-one

C11H8ClN3OS2 — CID 154629417

IUPAC4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1Sc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H8ClN3OS2/c1-5-9(10(16)15-14-5)18-11-13-7-4-6(12)2-3-8(7)17-11/h2-4,9H,1H3,(H,15,16)
InChIKeyUOIUKPXBMMZQMS-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.92
Rot. Bonds2

About 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-1,4-dihydropyrazol-5-one

4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-1,4-dihydropyrazol-5-one (PubChem CID 154629417) has the molecular formula C11H8ClN3OS2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-1,4-dihydropyrazol-5-one
PubChem CID154629417
Molecular FormulaC11H8ClN3OS2
Molecular Weight297.79 g/mol
Exact Mass296.98
IUPAC Name4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1Sc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C11H8ClN3OS2/c1-5-9(10(16)15-14-5)18-11-13-7-4-6(12)2-3-8(7)17-11/h2-4,9H,1H3,(H,15,16)
InChIKeyUOIUKPXBMMZQMS-UHFFFAOYSA-N
XLogP2.92
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-1,4-dihydropyrazol-5-one (CID 154629417) is 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-1,4-dihydropyrazol-5-one is CC1=NNC(=O)C1Sc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-1,4-dihydropyrazol-5-one?
The InChIKey is UOIUKPXBMMZQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3OS2/c1-5-9(10(16)15-14-5)18-11-13-7-4-6(12)2-3-8(7)17-11/h2-4,9H,1H3,(H,15,16).
What are the key properties of 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-1,4-dihydropyrazol-5-one?
4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-1,4-dihydropyrazol-5-one has a molecular weight of 297.79 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-methyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 154629417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).