2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C17H17N3O2S2 — CID 2945168

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC1CCc2nc(NC(=O)CSc3nc4ccccc4o3)sc2C1
InChIInChI=1S/C17H17N3O2S2/c1-10-6-7-12-14(8-10)24-16(18-12)20-15(21)9-23-17-19-11-4-2-3-5-13(11)22-17/h2-5,10H,6-9H2,1H3,(H,18,20,21)
InChIKeyFXLZZRKAKZUNNA-UHFFFAOYSA-N
MW359.48 g/mol
LogP4.14
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2945168) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID2945168
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC1CCc2nc(NC(=O)CSc3nc4ccccc4o3)sc2C1
InChIInChI=1S/C17H17N3O2S2/c1-10-6-7-12-14(8-10)24-16(18-12)20-15(21)9-23-17-19-11-4-2-3-5-13(11)22-17/h2-5,10H,6-9H2,1H3,(H,18,20,21)
InChIKeyFXLZZRKAKZUNNA-UHFFFAOYSA-N
XLogP4.14
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 2945168) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is CC1CCc2nc(NC(=O)CSc3nc4ccccc4o3)sc2C1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is FXLZZRKAKZUNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-10-6-7-12-14(8-10)24-16(18-12)20-15(21)9-23-17-19-11-4-2-3-5-13(11)22-17/h2-5,10H,6-9H2,1H3,(H,18,20,21).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 359.48 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2945168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).