3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid

C21H25NO4S3 — CID 54344669

IUPAC3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid
SMILESCC(C)c1csc(C=Cc2cccc(C(SCCC(=O)O)SCCC(=O)O)c2)n1
InChIInChI=1S/C21H25NO4S3/c1-14(2)17-13-29-18(22-17)7-6-15-4-3-5-16(12-15)21(27-10-8-19(23)24)28-11-9-20(25)26/h3-7,12-14,21H,8-11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyUBLHMVDWKDCTPR-UHFFFAOYSA-N
MW451.64 g/mol
LogP5.85
Rot. Bonds12

About 3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid

3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid (PubChem CID 54344669) has the molecular formula C21H25NO4S3 and a molecular weight of 451.64 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid
PubChem CID54344669
Molecular FormulaC21H25NO4S3
Molecular Weight451.64 g/mol
Exact Mass451.09
IUPAC Name3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid
SMILESCC(C)c1csc(C=Cc2cccc(C(SCCC(=O)O)SCCC(=O)O)c2)n1
InChIInChI=1S/C21H25NO4S3/c1-14(2)17-13-29-18(22-17)7-6-15-4-3-5-16(12-15)21(27-10-8-19(23)24)28-11-9-20(25)26/h3-7,12-14,21H,8-11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyUBLHMVDWKDCTPR-UHFFFAOYSA-N
XLogP5.85
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid (CID 54344669) is 3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid is CC(C)c1csc(C=Cc2cccc(C(SCCC(=O)O)SCCC(=O)O)c2)n1.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid?
The InChIKey is UBLHMVDWKDCTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S3/c1-14(2)17-13-29-18(22-17)7-6-15-4-3-5-16(12-15)21(27-10-8-19(23)24)28-11-9-20(25)26/h3-7,12-14,21H,8-11H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid has a molecular weight of 451.64 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 54344669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).