(2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol

C20H17F3N4OS2 — CID 2478649

IUPAC(2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol
SMILESCc1nn(-c2ccccc2)c(N)c1[C@@](O)(CSc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C20H17F3N4OS2/c1-12-16(17(24)27(26-12)13-7-3-2-4-8-13)19(28,20(21,22)23)11-29-18-25-14-9-5-6-10-15(14)30-18/h2-10,28H,11,24H2,1H3/t19-/m0/s1
InChIKeyCZWWUZWROFFACS-IBGZPJMESA-N
MW450.51 g/mol
LogP4.91
Rot. Bonds5

About (2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol

(2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 2478649) has the molecular formula C20H17F3N4OS2 and a molecular weight of 450.51 g/mol. Its IUPAC name is (2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol
PubChem CID2478649
Molecular FormulaC20H17F3N4OS2
Molecular Weight450.51 g/mol
Exact Mass450.08
IUPAC Name(2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol
SMILESCc1nn(-c2ccccc2)c(N)c1[C@@](O)(CSc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C20H17F3N4OS2/c1-12-16(17(24)27(26-12)13-7-3-2-4-8-13)19(28,20(21,22)23)11-29-18-25-14-9-5-6-10-15(14)30-18/h2-10,28H,11,24H2,1H3/t19-/m0/s1
InChIKeyCZWWUZWROFFACS-IBGZPJMESA-N
XLogP4.91
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108
1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 17390826
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 46300729
3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-amine
CID 21478228
2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide
CID 89019397
2-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-benzothiazole
CID 2328314
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989
N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 2347864
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
CID 26456995
1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol
CID 64812798
[5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine
CID 63758237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol (CID 2478649) is (2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol is Cc1nn(-c2ccccc2)c(N)c1[C@@](O)(CSc1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of (2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is CZWWUZWROFFACS-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17F3N4OS2/c1-12-16(17(24)27(26-12)13-7-3-2-4-8-13)19(28,20(21,22)23)11-29-18-25-14-9-5-6-10-15(14)30-18/h2-10,28H,11,24H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol?
(2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 450.51 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 2478649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).