2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid

C16H16F3NO5S — CID 19873788

IUPAC2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid
SMILESCC(CSc1nc2ccc(C(F)(F)F)cc2o1)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H16F3NO5S/c1-8(4-9(14(23)24)5-13(21)22)7-26-15-20-11-3-2-10(16(17,18)19)6-12(11)25-15/h2-3,6,8-9H,4-5,7H2,1H3,(H,21,22)(H,23,24)
InChIKeyWDIKOJPKWJHHCF-UHFFFAOYSA-N
MW391.37 g/mol
LogP4.14
Rot. Bonds8

About 2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid

2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid (PubChem CID 19873788) has the molecular formula C16H16F3NO5S and a molecular weight of 391.37 g/mol. Its IUPAC name is 2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid
PubChem CID19873788
Molecular FormulaC16H16F3NO5S
Molecular Weight391.37 g/mol
Exact Mass391.07
IUPAC Name2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid
SMILESCC(CSc1nc2ccc(C(F)(F)F)cc2o1)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H16F3NO5S/c1-8(4-9(14(23)24)5-13(21)22)7-26-15-20-11-3-2-10(16(17,18)19)6-12(11)25-15/h2-3,6,8-9H,4-5,7H2,1H3,(H,21,22)(H,23,24)
InChIKeyWDIKOJPKWJHHCF-UHFFFAOYSA-N
XLogP4.14
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid?
The IUPAC name of 2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid (CID 19873788) is 2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid.
What is the SMILES notation for 2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid?
The canonical SMILES for 2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid is CC(CSc1nc2ccc(C(F)(F)F)cc2o1)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid?
The InChIKey is WDIKOJPKWJHHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO5S/c1-8(4-9(14(23)24)5-13(21)22)7-26-15-20-11-3-2-10(16(17,18)19)6-12(11)25-15/h2-3,6,8-9H,4-5,7H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid?
2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid has a molecular weight of 391.37 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid is sourced from PubChem (CID 19873788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).