2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide

C12H11F3N2O3S — CID 103726228

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)NCC(O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O3S/c13-12(14,15)9(18)5-16-10(19)6-21-11-17-7-3-1-2-4-8(7)20-11/h1-4,9,18H,5-6H2,(H,16,19)
InChIKeyPTTDZXAXMJPYJY-UHFFFAOYSA-N
MW320.29 g/mol
LogP1.96
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (PubChem CID 103726228) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
PubChem CID103726228
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)NCC(O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O3S/c13-12(14,15)9(18)5-16-10(19)6-21-11-17-7-3-1-2-4-8(7)20-11/h1-4,9,18H,5-6H2,(H,16,19)
InChIKeyPTTDZXAXMJPYJY-UHFFFAOYSA-N
XLogP1.96
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107300487
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
CID 5128603
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-hydroxypentyl)acetamide
CID 107319253
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
2-(1,3-benzoxazol-2-ylsulfanyl)-N-hexylacetamide
CID 51156174
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]acetamide
CID 111482721
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
CID 41368833
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 26463191
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996507
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2586084
(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 79009461

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (CID 103726228) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is O=C(CSc1nc2ccccc2o1)NCC(O)C(F)(F)F.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The InChIKey is PTTDZXAXMJPYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c13-12(14,15)9(18)5-16-10(19)6-21-11-17-7-3-1-2-4-8(7)20-11/h1-4,9,18H,5-6H2,(H,16,19).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide has a molecular weight of 320.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is sourced from PubChem (CID 103726228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).