2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid

C13H14N2O3S — CID 66444499

IUPAC2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1c1nc2ccccc2o1
InChIInChI=1S/C13H14N2O3S/c16-12(17)7-9-8-19-6-5-15(9)13-14-10-3-1-2-4-11(10)18-13/h1-4,9H,5-8H2,(H,16,17)
InChIKeyNICWPVLJNJJVSY-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.22
Rot. Bonds3

About 2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid

2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid (PubChem CID 66444499) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid
PubChem CID66444499
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1c1nc2ccccc2o1
InChIInChI=1S/C13H14N2O3S/c16-12(17)7-9-8-19-6-5-15(9)13-14-10-3-1-2-4-11(10)18-13/h1-4,9H,5-8H2,(H,16,17)
InChIKeyNICWPVLJNJJVSY-UHFFFAOYSA-N
XLogP2.22
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-methylquinoxalin-2-yl)thiomorpholin-3-yl]acetic acid
CID 66445102
2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid
CID 66443021
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
2-[4-[6-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid
CID 66445493
1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylurea
CID 90619144
(2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid
CID 97055425
2-[4-(6-chloropyrazin-2-yl)thiomorpholin-3-yl]acetic acid
CID 114335466
3-[4-(1,3-benzoxazol-2-yl)-3-methylpiperazin-1-yl]propanoic acid
CID 154780576
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl formate
CID 23397359
2-[4-(3-methylpyrazin-2-yl)thiomorpholin-3-yl]acetic acid
CID 83063382

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid (CID 66444499) is 2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1c1nc2ccccc2o1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid?
The InChIKey is NICWPVLJNJJVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-12(17)7-9-8-19-6-5-15(9)13-14-10-3-1-2-4-11(10)18-13/h1-4,9H,5-8H2,(H,16,17).
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid?
2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid has a molecular weight of 278.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).