2-[4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid

C13H14N2O3S3 — CID 43169937

IUPAC2-[4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCC(=O)NCc2cccs2)sc1CC(=O)O
InChIInChI=1S/C13H14N2O3S3/c1-8-10(5-12(17)18)21-13(15-8)20-7-11(16)14-6-9-3-2-4-19-9/h2-4H,5-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyVEMSMUSITWVJMZ-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.55
Rot. Bonds7

About 2-[4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid

2-[4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 43169937) has the molecular formula C13H14N2O3S3 and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-[4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
PubChem CID43169937
Molecular FormulaC13H14N2O3S3
Molecular Weight342.47 g/mol
Exact Mass342.02
IUPAC Name2-[4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCC(=O)NCc2cccs2)sc1CC(=O)O
InChIInChI=1S/C13H14N2O3S3/c1-8-10(5-12(17)18)21-13(15-8)20-7-11(16)14-6-9-3-2-4-19-9/h2-4H,5-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyVEMSMUSITWVJMZ-UHFFFAOYSA-N
XLogP2.55
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid (CID 43169937) is 2-[4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(SCC(=O)NCc2cccs2)sc1CC(=O)O.
What is the InChIKey of 2-[4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is VEMSMUSITWVJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S3/c1-8-10(5-12(17)18)21-13(15-8)20-7-11(16)14-6-9-3-2-4-19-9/h2-4H,5-7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid?
2-[4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 342.47 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 43169937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).