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

C23H24N6O2S2 — CID 5307838

IUPAC3-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H24N6O2S2/c1-26-20(15-29-18-9-5-6-10-19(18)33-23(29)31)24-25-22(26)32-16-21(30)28-13-11-27(12-14-28)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
InChIKeyIKBSPRPMHGMNTJ-UHFFFAOYSA-N
MW480.62 g/mol
LogP2.68
Rot. Bonds6

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

3-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 5307838) has the molecular formula C23H24N6O2S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is 3-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
PubChem CID5307838
Molecular FormulaC23H24N6O2S2
Molecular Weight480.62 g/mol
Exact Mass480.14
IUPAC Name3-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H24N6O2S2/c1-26-20(15-29-18-9-5-6-10-19(18)33-23(29)31)24-25-22(26)32-16-21(30)28-13-11-27(12-14-28)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
InChIKeyIKBSPRPMHGMNTJ-UHFFFAOYSA-N
XLogP2.68
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (CID 5307838) is 3-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is IKBSPRPMHGMNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S2/c1-26-20(15-29-18-9-5-6-10-19(18)33-23(29)31)24-25-22(26)32-16-21(30)28-13-11-27(12-14-28)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3.
What are the key properties of 3-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
3-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 480.62 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 5307838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).