3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid

C16H19NO5S — CID 70495241

IUPAC3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid
SMILESCCC(CC)(C(=O)O)C(CSc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C16H19NO5S/c1-3-16(4-2,14(20)21)10(13(18)19)9-23-15-17-11-7-5-6-8-12(11)22-15/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCAAVPCRBPHQEPT-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.51
Rot. Bonds8

About 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid

3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid (PubChem CID 70495241) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid
PubChem CID70495241
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid
SMILESCCC(CC)(C(=O)O)C(CSc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C16H19NO5S/c1-3-16(4-2,14(20)21)10(13(18)19)9-23-15-17-11-7-5-6-8-12(11)22-15/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCAAVPCRBPHQEPT-UHFFFAOYSA-N
XLogP3.51
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996507
3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
CID 3108359
4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid
CID 63098237
2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)propan-1-ol
CID 64805983
2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethanamine
CID 55241119
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol
CID 23928188
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 62817204
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol
CID 5333015
3-(1,3-benzoxazol-2-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 64805790
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid (CID 70495241) is 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid is CCC(CC)(C(=O)O)C(CSc1nc2ccccc2o1)C(=O)O.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid?
The InChIKey is CAAVPCRBPHQEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-3-16(4-2,14(20)21)10(13(18)19)9-23-15-17-11-7-5-6-8-12(11)22-15/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid?
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid has a molecular weight of 337.40 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid is sourced from PubChem (CID 70495241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).