2-(1,3-benzoxazol-2-yloxy)acetic acid;N-methyl-4-methylsulfanylaniline

C17H18N2O4S — CID 70536719

IUPAC2-(1,3-benzoxazol-2-yloxy)acetic acid;N-methyl-4-methylsulfanylaniline
SMILESCNc1ccc(SC)cc1.O=C(O)COc1nc2ccccc2o1
InChIInChI=1S/C9H7NO4.C8H11NS/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9;1-9-7-3-5-8(10-2)6-4-7/h1-4H,5H2,(H,11,12);3-6,9H,1-2H3
InChIKeyCKCDUGAQDVIWOV-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.74
Rot. Bonds5

About 2-(1,3-benzoxazol-2-yloxy)acetic acid;N-methyl-4-methylsulfanylaniline

2-(1,3-benzoxazol-2-yloxy)acetic acid;N-methyl-4-methylsulfanylaniline (PubChem CID 70536719) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yloxy)acetic acid;N-methyl-4-methylsulfanylaniline.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yloxy)acetic acid;N-methyl-4-methylsulfanylaniline
PubChem CID70536719
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name2-(1,3-benzoxazol-2-yloxy)acetic acid;N-methyl-4-methylsulfanylaniline
SMILESCNc1ccc(SC)cc1.O=C(O)COc1nc2ccccc2o1
InChIInChI=1S/C9H7NO4.C8H11NS/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9;1-9-7-3-5-8(10-2)6-4-7/h1-4H,5H2,(H,11,12);3-6,9H,1-2H3
InChIKeyCKCDUGAQDVIWOV-UHFFFAOYSA-N
XLogP3.74
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-yloxy)-N-phenyl-N-propylacetamide
CID 12797660
2-[2-(1,3-benzoxazol-2-yl)-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 28691751
N-[4-(1,3-benzoxazol-2-yloxy)phenyl]-2-methylsulfanylacetamide
CID 47983061
2-propoxy-1,3-benzoxazole
CID 23395170
2-[3-(1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 67428033
1,3-benzoxazol-2-yl propanoate
CID 57266328
2-[2-(1,3-benzoxazol-2-yl)-4-[(4-methylbenzoyl)amino]phenoxy]acetic acid
CID 28691918
2-(2-methylpropoxy)-1,3-benzoxazole
CID 122485672
2-ethoxy-5-methylsulfanyl-1,3-benzoxazole
CID 130894860
2-pentoxy-1,3-benzoxazole
CID 175319075
2-[4-(1,3-benzoxazol-2-yloxy)phenyl]acetic acid
CID 61395477
2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid
CID 28692249

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yloxy)acetic acid;N-methyl-4-methylsulfanylaniline?
The IUPAC name of 2-(1,3-benzoxazol-2-yloxy)acetic acid;N-methyl-4-methylsulfanylaniline (CID 70536719) is 2-(1,3-benzoxazol-2-yloxy)acetic acid;N-methyl-4-methylsulfanylaniline.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yloxy)acetic acid;N-methyl-4-methylsulfanylaniline?
The canonical SMILES for 2-(1,3-benzoxazol-2-yloxy)acetic acid;N-methyl-4-methylsulfanylaniline is CNc1ccc(SC)cc1.O=C(O)COc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yloxy)acetic acid;N-methyl-4-methylsulfanylaniline?
The InChIKey is CKCDUGAQDVIWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4.C8H11NS/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9;1-9-7-3-5-8(10-2)6-4-7/h1-4H,5H2,(H,11,12);3-6,9H,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-2-yloxy)acetic acid;N-methyl-4-methylsulfanylaniline?
2-(1,3-benzoxazol-2-yloxy)acetic acid;N-methyl-4-methylsulfanylaniline has a molecular weight of 346.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yloxy)acetic acid;N-methyl-4-methylsulfanylaniline is sourced from PubChem (CID 70536719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).