2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid

C14H16N2O4S2 — CID 119241601

IUPAC2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCc1ccc(-c2nc(C)c(C(=O)NCCSCC(=O)O)s2)o1
InChIInChI=1S/C14H16N2O4S2/c1-8-3-4-10(20-8)14-16-9(2)12(22-14)13(19)15-5-6-21-7-11(17)18/h3-4H,5-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyUBUHYIHJYPCQPQ-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.57
Rot. Bonds7

About 2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241601) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241601
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCc1ccc(-c2nc(C)c(C(=O)NCCSCC(=O)O)s2)o1
InChIInChI=1S/C14H16N2O4S2/c1-8-3-4-10(20-8)14-16-9(2)12(22-14)13(19)15-5-6-21-7-11(17)18/h3-4H,5-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyUBUHYIHJYPCQPQ-UHFFFAOYSA-N
XLogP2.57
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid (CID 119241601) is 2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid is Cc1ccc(-c2nc(C)c(C(=O)NCCSCC(=O)O)s2)o1.
What is the InChIKey of 2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is UBUHYIHJYPCQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-8-3-4-10(20-8)14-16-9(2)12(22-14)13(19)15-5-6-21-7-11(17)18/h3-4H,5-7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 340.43 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).