2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid

C15H16N2O4S2 — CID 123102750

IUPAC2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid
SMILESO=C(CS(=O)C(CCc1ccccc1)C(=O)O)Nc1nccs1
InChIInChI=1S/C15H16N2O4S2/c18-13(17-15-16-8-9-22-15)10-23(21)12(14(19)20)7-6-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2,(H,19,20)(H,16,17,18)
InChIKeyZJYKUTUKHAOSBF-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.92
Rot. Bonds8

About 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid

2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid (PubChem CID 123102750) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid
PubChem CID123102750
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC Name2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid
SMILESO=C(CS(=O)C(CCc1ccccc1)C(=O)O)Nc1nccs1
InChIInChI=1S/C15H16N2O4S2/c18-13(17-15-16-8-9-22-15)10-23(21)12(14(19)20)7-6-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2,(H,19,20)(H,16,17,18)
InChIKeyZJYKUTUKHAOSBF-UHFFFAOYSA-N
XLogP1.92
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 169288578
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CID 47148360
2-benzylsulfonyl-N-(1,3-thiazol-2-yl)acetamide
CID 3158209
3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 6498108
2-[benzyl(methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
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2-(2-bromophenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 102584550
N'-benzhydryl-N-(1,3-thiazol-2-yl)butanediamide
CID 23964431
5-(2-phenylethyl)-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 11544198
2-amino-4-phenyl-N-(1,3-thiazol-2-ylmethyl)butanamide
CID 114927829
4-(2-phenylethoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 4956346
(2S)-2-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 97038201
2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2077609

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid?
The IUPAC name of 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid (CID 123102750) is 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid.
What is the SMILES notation for 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid?
The canonical SMILES for 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid is O=C(CS(=O)C(CCc1ccccc1)C(=O)O)Nc1nccs1.
What is the InChIKey of 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid?
The InChIKey is ZJYKUTUKHAOSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c18-13(17-15-16-8-9-22-15)10-23(21)12(14(19)20)7-6-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2,(H,19,20)(H,16,17,18).
What are the key properties of 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid?
2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid has a molecular weight of 352.44 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid is sourced from PubChem (CID 123102750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).