2-[3-(difluoromethyl)-5-(4-methylsulfinylphenyl)pyrazol-1-yl]-1,3-benzothiazole

C18H13F2N3OS2 — CID 10271638

IUPAC2-[3-(difluoromethyl)-5-(4-methylsulfinylphenyl)pyrazol-1-yl]-1,3-benzothiazole
SMILESCS(=O)c1ccc(-c2cc(C(F)F)nn2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H13F2N3OS2/c1-26(24)12-8-6-11(7-9-12)15-10-14(17(19)20)22-23(15)18-21-13-4-2-3-5-16(13)25-18/h2-10,17H,1H3
InChIKeyZSMBVRSHGBUCOH-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.82
Rot. Bonds4

About 2-[3-(difluoromethyl)-5-(4-methylsulfinylphenyl)pyrazol-1-yl]-1,3-benzothiazole

2-[3-(difluoromethyl)-5-(4-methylsulfinylphenyl)pyrazol-1-yl]-1,3-benzothiazole (PubChem CID 10271638) has the molecular formula C18H13F2N3OS2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-(4-methylsulfinylphenyl)pyrazol-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-(4-methylsulfinylphenyl)pyrazol-1-yl]-1,3-benzothiazole
PubChem CID10271638
Molecular FormulaC18H13F2N3OS2
Molecular Weight389.45 g/mol
Exact Mass389.05
IUPAC Name2-[3-(difluoromethyl)-5-(4-methylsulfinylphenyl)pyrazol-1-yl]-1,3-benzothiazole
SMILESCS(=O)c1ccc(-c2cc(C(F)F)nn2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H13F2N3OS2/c1-26(24)12-8-6-11(7-9-12)15-10-14(17(19)20)22-23(15)18-21-13-4-2-3-5-16(13)25-18/h2-10,17H,1H3
InChIKeyZSMBVRSHGBUCOH-UHFFFAOYSA-N
XLogP4.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-(4-methylsulfinylphenyl)pyrazol-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(difluoromethyl)-5-(4-methylsulfinylphenyl)pyrazol-1-yl]-1,3-benzothiazole (CID 10271638) is 2-[3-(difluoromethyl)-5-(4-methylsulfinylphenyl)pyrazol-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-(4-methylsulfinylphenyl)pyrazol-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(difluoromethyl)-5-(4-methylsulfinylphenyl)pyrazol-1-yl]-1,3-benzothiazole is CS(=O)c1ccc(-c2cc(C(F)F)nn2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-(4-methylsulfinylphenyl)pyrazol-1-yl]-1,3-benzothiazole?
The InChIKey is ZSMBVRSHGBUCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3OS2/c1-26(24)12-8-6-11(7-9-12)15-10-14(17(19)20)22-23(15)18-21-13-4-2-3-5-16(13)25-18/h2-10,17H,1H3.
What are the key properties of 2-[3-(difluoromethyl)-5-(4-methylsulfinylphenyl)pyrazol-1-yl]-1,3-benzothiazole?
2-[3-(difluoromethyl)-5-(4-methylsulfinylphenyl)pyrazol-1-yl]-1,3-benzothiazole has a molecular weight of 389.45 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-(4-methylsulfinylphenyl)pyrazol-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 10271638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).