methyl 5-[(2-acetamido-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylate

C12H12N2O4S2 — CID 5329700

IUPACmethyl 5-[(2-acetamido-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2cnc(NC(C)=O)s2)o1
InChIInChI=1S/C12H12N2O4S2/c1-7(15)14-12-13-5-10(20-12)19-6-8-3-4-9(18-8)11(16)17-2/h3-5H,6H2,1-2H3,(H,13,14,15)
InChIKeyMUSZTLWGQUNGAX-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.77
Rot. Bonds5

About methyl 5-[(2-acetamido-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(2-acetamido-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 5329700) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 5-[(2-acetamido-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-acetamido-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID5329700
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Namemethyl 5-[(2-acetamido-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2cnc(NC(C)=O)s2)o1
InChIInChI=1S/C12H12N2O4S2/c1-7(15)14-12-13-5-10(20-12)19-6-8-3-4-9(18-8)11(16)17-2/h3-5H,6H2,1-2H3,(H,13,14,15)
InChIKeyMUSZTLWGQUNGAX-UHFFFAOYSA-N
XLogP2.77
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-acetamido-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2-acetamido-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylate (CID 5329700) is methyl 5-[(2-acetamido-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-acetamido-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2-acetamido-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2cnc(NC(C)=O)s2)o1.
What is the InChIKey of methyl 5-[(2-acetamido-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is MUSZTLWGQUNGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-7(15)14-12-13-5-10(20-12)19-6-8-3-4-9(18-8)11(16)17-2/h3-5H,6H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 5-[(2-acetamido-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(2-acetamido-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-acetamido-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 5329700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).