1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C12H14F3N3O3S2 — CID 135635579

IUPAC1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c2c1C(C(F)(F)F)SCC(=O)N2
InChIInChI=1S/C12H14F3N3O3S2/c1-6-9-10(12(13,14)15)22-4-8(19)16-11(9)18(17-6)7-2-3-23(20,21)5-7/h7,10H,2-5H2,1H3,(H,16,19)
InChIKeyARJHBRUAFIVUHP-UHFFFAOYSA-N
MW369.39 g/mol
LogP1.84
Rot. Bonds1

About 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135635579) has the molecular formula C12H14F3N3O3S2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135635579
Molecular FormulaC12H14F3N3O3S2
Molecular Weight369.39 g/mol
Exact Mass369.04
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c2c1C(C(F)(F)F)SCC(=O)N2
InChIInChI=1S/C12H14F3N3O3S2/c1-6-9-10(12(13,14)15)22-4-8(19)16-11(9)18(17-6)7-2-3-23(20,21)5-7/h7,10H,2-5H2,1H3,(H,16,19)
InChIKeyARJHBRUAFIVUHP-UHFFFAOYSA-N
XLogP1.84
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135635579) is 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C2CCS(=O)(=O)C2)c2c1C(C(F)(F)F)SCC(=O)N2.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is ARJHBRUAFIVUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3S2/c1-6-9-10(12(13,14)15)22-4-8(19)16-11(9)18(17-6)7-2-3-23(20,21)5-7/h7,10H,2-5H2,1H3,(H,16,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 369.39 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135635579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).