2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-1,3-benzothiazole

C12H11N3S2 — CID 2747018

IUPAC2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-1,3-benzothiazole
SMILESCc1n[nH]c(C)c1Sc1nc2ccccc2s1
InChIInChI=1S/C12H11N3S2/c1-7-11(8(2)15-14-7)17-12-13-9-5-3-4-6-10(9)16-12/h3-6H,1-2H3,(H,14,15)
InChIKeyJEYGYYKZMURZRR-UHFFFAOYSA-N
MW261.38 g/mol
LogP3.79
Rot. Bonds2

About 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-1,3-benzothiazole

2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-1,3-benzothiazole (PubChem CID 2747018) has the molecular formula C12H11N3S2 and a molecular weight of 261.38 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-1,3-benzothiazole
PubChem CID2747018
Molecular FormulaC12H11N3S2
Molecular Weight261.38 g/mol
Exact Mass261.04
IUPAC Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-1,3-benzothiazole
SMILESCc1n[nH]c(C)c1Sc1nc2ccccc2s1
InChIInChI=1S/C12H11N3S2/c1-7-11(8(2)15-14-7)17-12-13-9-5-3-4-6-10(9)16-12/h3-6H,1-2H3,(H,14,15)
InChIKeyJEYGYYKZMURZRR-UHFFFAOYSA-N
XLogP3.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-1,3-benzothiazole (CID 2747018) is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-1,3-benzothiazole is Cc1n[nH]c(C)c1Sc1nc2ccccc2s1.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-1,3-benzothiazole?
The InChIKey is JEYGYYKZMURZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S2/c1-7-11(8(2)15-14-7)17-12-13-9-5-3-4-6-10(9)16-12/h3-6H,1-2H3,(H,14,15).
What are the key properties of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-1,3-benzothiazole?
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-1,3-benzothiazole has a molecular weight of 261.38 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 2747018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).