2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid

C25H26N2O3S2 — CID 142239039

IUPAC2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid
SMILESCC/C=C(\C)NC(=O)c1nc(-c2ccc(SC(C)(C)C(=O)O)cc2)sc1-c1ccccc1
InChIInChI=1S/C25H26N2O3S2/c1-5-9-16(2)26-22(28)20-21(17-10-7-6-8-11-17)31-23(27-20)18-12-14-19(15-13-18)32-25(3,4)24(29)30/h6-15H,5H2,1-4H3,(H,26,28)(H,29,30)/b16-9+
InChIKeyRGYHXNDGWWEGOS-CXUHLZMHSA-N
MW466.63 g/mol
LogP6.48
Rot. Bonds8

About 2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid

2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid (PubChem CID 142239039) has the molecular formula C25H26N2O3S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid
PubChem CID142239039
Molecular FormulaC25H26N2O3S2
Molecular Weight466.63 g/mol
Exact Mass466.14
IUPAC Name2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid
SMILESCC/C=C(\C)NC(=O)c1nc(-c2ccc(SC(C)(C)C(=O)O)cc2)sc1-c1ccccc1
InChIInChI=1S/C25H26N2O3S2/c1-5-9-16(2)26-22(28)20-21(17-10-7-6-8-11-17)31-23(27-20)18-12-14-19(15-13-18)32-25(3,4)24(29)30/h6-15H,5H2,1-4H3,(H,26,28)(H,29,30)/b16-9+
InChIKeyRGYHXNDGWWEGOS-CXUHLZMHSA-N
XLogP6.48
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid (CID 142239039) is 2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid is CC/C=C(\C)NC(=O)c1nc(-c2ccc(SC(C)(C)C(=O)O)cc2)sc1-c1ccccc1.
What is the InChIKey of 2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid?
The InChIKey is RGYHXNDGWWEGOS-CXUHLZMHSA-N. The full InChI is InChI=1S/C25H26N2O3S2/c1-5-9-16(2)26-22(28)20-21(17-10-7-6-8-11-17)31-23(27-20)18-12-14-19(15-13-18)32-25(3,4)24(29)30/h6-15H,5H2,1-4H3,(H,26,28)(H,29,30)/b16-9+.
What are the key properties of 2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid?
2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid has a molecular weight of 466.63 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 142239039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).