2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

C18H20F3N3O3S2 — CID 58308224

IUPAC2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCSc1c(C(=O)c2c[nH]n(C)c2=O)ccc(C(F)(F)F)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H20F3N3O3S2/c1-24-17(26)12(10-22-24)15(25)11-6-7-13(18(19,20)21)14(16(11)28-2)23-29(27)8-4-3-5-9-29/h6-7,10,22H,3-5,8-9H2,1-2H3
InChIKeyPURQPJCSLIQMJE-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.97
Rot. Bonds4

About 2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (PubChem CID 58308224) has the molecular formula C18H20F3N3O3S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
PubChem CID58308224
Molecular FormulaC18H20F3N3O3S2
Molecular Weight447.50 g/mol
Exact Mass447.09
IUPAC Name2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCSc1c(C(=O)c2c[nH]n(C)c2=O)ccc(C(F)(F)F)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H20F3N3O3S2/c1-24-17(26)12(10-22-24)15(25)11-6-7-13(18(19,20)21)14(16(11)28-2)23-29(27)8-4-3-5-9-29/h6-7,10,22H,3-5,8-9H2,1-2H3
InChIKeyPURQPJCSLIQMJE-UHFFFAOYSA-N
XLogP3.97
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (CID 58308224) is 2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is CSc1c(C(=O)c2c[nH]n(C)c2=O)ccc(C(F)(F)F)c1N=S1(=O)CCCCC1.
What is the InChIKey of 2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is PURQPJCSLIQMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3S2/c1-24-17(26)12(10-22-24)15(25)11-6-7-13(18(19,20)21)14(16(11)28-2)23-29(27)8-4-3-5-9-29/h6-7,10,22H,3-5,8-9H2,1-2H3.
What are the key properties of 2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 447.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58308224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).