2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

C23H17N3O2S2 — CID 1117916

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CSc4nc5ccccc5o4)cc3)sc2c1
InChIInChI=1S/C23H17N3O2S2/c1-14-6-11-18-20(12-14)30-22(25-18)15-7-9-16(10-8-15)24-21(27)13-29-23-26-17-4-2-3-5-19(17)28-23/h2-12H,13H2,1H3,(H,24,27)
InChIKeyBWBWVWYEMZZYGA-UHFFFAOYSA-N
MW431.54 g/mol
LogP6.14
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 1117916) has the molecular formula C23H17N3O2S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
PubChem CID1117916
Molecular FormulaC23H17N3O2S2
Molecular Weight431.54 g/mol
Exact Mass431.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CSc4nc5ccccc5o4)cc3)sc2c1
InChIInChI=1S/C23H17N3O2S2/c1-14-6-11-18-20(12-14)30-22(25-18)15-7-9-16(10-8-15)24-21(27)13-29-23-26-17-4-2-3-5-19(17)28-23/h2-12H,13H2,1H3,(H,24,27)
InChIKeyBWBWVWYEMZZYGA-UHFFFAOYSA-N
XLogP6.14
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 56.14
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-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 1117916) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc5ccccc5o4)cc3)sc2c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The InChIKey is BWBWVWYEMZZYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S2/c1-14-6-11-18-20(12-14)30-22(25-18)15-7-9-16(10-8-15)24-21(27)13-29-23-26-17-4-2-3-5-19(17)28-23/h2-12H,13H2,1H3,(H,24,27).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 431.54 g/mol, XLogP of 6.14, 5 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-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 1117916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).