2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one

C17H15N5OS2 — CID 17121587

IUPAC2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
SMILESCc1cc(C)nc(SCc2cc(=O)n(-c3nc4ccccc4s3)[nH]2)n1
InChIInChI=1S/C17H15N5OS2/c1-10-7-11(2)19-16(18-10)24-9-12-8-15(23)22(21-12)17-20-13-5-3-4-6-14(13)25-17/h3-8,21H,9H2,1-2H3
InChIKeyIFNCFKHVTLKMFN-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.47
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one (PubChem CID 17121587) has the molecular formula C17H15N5OS2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
PubChem CID17121587
Molecular FormulaC17H15N5OS2
Molecular Weight369.48 g/mol
Exact Mass369.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
SMILESCc1cc(C)nc(SCc2cc(=O)n(-c3nc4ccccc4s3)[nH]2)n1
InChIInChI=1S/C17H15N5OS2/c1-10-7-11(2)19-16(18-10)24-9-12-8-15(23)22(21-12)17-20-13-5-3-4-6-14(13)25-17/h3-8,21H,9H2,1-2H3
InChIKeyIFNCFKHVTLKMFN-UHFFFAOYSA-N
XLogP3.47
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 6925830
2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
CID 17121089
2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one
CID 66022565
2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
CID 115371955
2-(2-methylphenyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
CID 16584489
2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
CID 73369329
2-(1H-benzimidazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)methylsulfanylmethyl]-1H-pyrazol-3-one
CID 138482830
2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one
CID 4183663
N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535828
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
(3R)-3-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 51524222

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one (CID 17121587) is 2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one is Cc1cc(C)nc(SCc2cc(=O)n(-c3nc4ccccc4s3)[nH]2)n1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one?
The InChIKey is IFNCFKHVTLKMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS2/c1-10-7-11(2)19-16(18-10)24-9-12-8-15(23)22(21-12)17-20-13-5-3-4-6-14(13)25-17/h3-8,21H,9H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one has a molecular weight of 369.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 17121587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).