2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C17H20N4O5S3 — CID 45354265

IUPAC2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCn1c(CC2CCS(=O)(=O)C2)nnc1SCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H20N4O5S3/c1-20-15(10-12-6-9-28(23,24)11-12)18-19-17(20)27-8-7-21-16(22)13-4-2-3-5-14(13)29(21,25)26/h2-5,12H,6-11H2,1H3
InChIKeyQIPFCYYXZAWJEL-UHFFFAOYSA-N
MW456.57 g/mol
LogP0.73
Rot. Bonds6

About 2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 45354265) has the molecular formula C17H20N4O5S3 and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID45354265
Molecular FormulaC17H20N4O5S3
Molecular Weight456.57 g/mol
Exact Mass456.06
IUPAC Name2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCn1c(CC2CCS(=O)(=O)C2)nnc1SCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H20N4O5S3/c1-20-15(10-12-6-9-28(23,24)11-12)18-19-17(20)27-8-7-21-16(22)13-4-2-3-5-14(13)29(21,25)26/h2-5,12H,6-11H2,1H3
InChIKeyQIPFCYYXZAWJEL-UHFFFAOYSA-N
XLogP0.73
TPSA119.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 45354265) is 2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cn1c(CC2CCS(=O)(=O)C2)nnc1SCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is QIPFCYYXZAWJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S3/c1-20-15(10-12-6-9-28(23,24)11-12)18-19-17(20)27-8-7-21-16(22)13-4-2-3-5-14(13)29(21,25)26/h2-5,12H,6-11H2,1H3.
What are the key properties of 2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 456.57 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 45354265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).