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

C16H18N4O3S2 — CID 8724199

IUPAC2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nnc1C1CC1
InChIInChI=1S/C16H18N4O3S2/c1-2-19-14(11-7-8-11)17-18-16(19)24-10-9-20-15(21)12-5-3-4-6-13(12)25(20,22)23/h3-6,11H,2,7-10H2,1H3
InChIKeySKQUNMXNTPVJLK-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.11
Rot. Bonds6

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

2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 8724199) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID8724199
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC Name2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nnc1C1CC1
InChIInChI=1S/C16H18N4O3S2/c1-2-19-14(11-7-8-11)17-18-16(19)24-10-9-20-15(21)12-5-3-4-6-13(12)25(20,22)23/h3-6,11H,2,7-10H2,1H3
InChIKeySKQUNMXNTPVJLK-UHFFFAOYSA-N
XLogP2.11
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 17446894
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
3-ethyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 35206896
2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 135558773
2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 30400458
2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 9289919
3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole
CID 78885687
N-(2-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723769
2-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7794488
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8724233
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8724232
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 8723737

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 8724199) is 2-[2-[(5-cyclopropyl-4-ethyl-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-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is CCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nnc1C1CC1.
What is the InChIKey of 2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is SKQUNMXNTPVJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-2-19-14(11-7-8-11)17-18-16(19)24-10-9-20-15(21)12-5-3-4-6-13(12)25(20,22)23/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 378.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 8724199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).