2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

C23H17N3O2S2 — CID 1018895

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc2sc(-c3ccc(NC(=O)CSc4nc5ccccc5o4)cc3)nc2c1
InChIInChI=1S/C23H17N3O2S2/c1-14-6-11-20-18(12-14)25-22(30-20)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)
InChIKeyKRZBELCBSFFOKL-UHFFFAOYSA-N
MW431.54 g/mol
LogP6.14
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 1018895) 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-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
PubChem CID1018895
Molecular FormulaC23H17N3O2S2
Molecular Weight431.54 g/mol
Exact Mass431.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc2sc(-c3ccc(NC(=O)CSc4nc5ccccc5o4)cc3)nc2c1
InChIInChI=1S/C23H17N3O2S2/c1-14-6-11-20-18(12-14)25-22(30-20)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)
InChIKeyKRZBELCBSFFOKL-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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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2338034
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 3454814
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]acetamide
CID 46855155
2-(2,5-dimethylphenyl)sulfanyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4553833
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide
CID 5299506
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 1496839
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
CID 9471446
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
CID 1477677
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 4792243
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 42118306

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 1018895) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is Cc1ccc2sc(-c3ccc(NC(=O)CSc4nc5ccccc5o4)cc3)nc2c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The InChIKey is KRZBELCBSFFOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S2/c1-14-6-11-20-18(12-14)25-22(30-20)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-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(5-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-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 1018895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).