2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C23H23N5O3S2 — CID 5309854

IUPAC2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)NCC1CCCO1
InChIInChI=1S/C23H23N5O3S2/c29-21(24-13-17-9-6-12-31-17)15-32-22-26-25-20(28(22)16-7-2-1-3-8-16)14-27-18-10-4-5-11-19(18)33-23(27)30/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,24,29)
InChIKeyVNROKDCPACJZCY-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.08
Rot. Bonds8

About 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 5309854) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID5309854
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC Name2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)NCC1CCCO1
InChIInChI=1S/C23H23N5O3S2/c29-21(24-13-17-9-6-12-31-17)15-32-22-26-25-20(28(22)16-7-2-1-3-8-16)14-27-18-10-4-5-11-19(18)33-23(27)30/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,24,29)
InChIKeyVNROKDCPACJZCY-UHFFFAOYSA-N
XLogP3.08
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 5309854) is 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)NCC1CCCO1.
What is the InChIKey of 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is VNROKDCPACJZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c29-21(24-13-17-9-6-12-31-17)15-32-22-26-25-20(28(22)16-7-2-1-3-8-16)14-27-18-10-4-5-11-19(18)33-23(27)30/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,24,29).
What are the key properties of 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 481.60 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 5309854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).