ethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate

C14H15NO6S2 — CID 42942027

IUPACethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1SC(SCc2cc(C(=O)OC)c(C)o2)=NC1=O
InChIInChI=1S/C14H15NO6S2/c1-4-20-13(18)10-11(16)15-14(23-10)22-6-8-5-9(7(2)21-8)12(17)19-3/h5,10H,4,6H2,1-3H3
InChIKeyZPJJHOAHXWLDGV-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.17
Rot. Bonds5

About ethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate

ethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate (PubChem CID 42942027) has the molecular formula C14H15NO6S2 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate
PubChem CID42942027
Molecular FormulaC14H15NO6S2
Molecular Weight357.41 g/mol
Exact Mass357.03
IUPAC Nameethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1SC(SCc2cc(C(=O)OC)c(C)o2)=NC1=O
InChIInChI=1S/C14H15NO6S2/c1-4-20-13(18)10-11(16)15-14(23-10)22-6-8-5-9(7(2)21-8)12(17)19-3/h5,10H,4,6H2,1-3H3
InChIKeyZPJJHOAHXWLDGV-UHFFFAOYSA-N
XLogP2.17
TPSA95.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 78766430
methyl 2-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 8809732
ethyl 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]piperidine-4-carboxylate
CID 78789920
methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 8787133
methyl 2-methyl-5-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]furan-3-carboxylate
CID 7739073
methyl 5-(2-aminobutyl)-2-methylfuran-3-carboxylate
CID 170888841
methyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 78764128
methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate
CID 62086161
methyl 2-methyl-5-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate
CID 8783882
2-(4-ethoxycarbonyl-5-methylfuran-2-yl)acetic acid
CID 12789057
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 2121002

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate (CID 42942027) is ethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate is CCOC(=O)C1SC(SCc2cc(C(=O)OC)c(C)o2)=NC1=O.
What is the InChIKey of ethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate?
The InChIKey is ZPJJHOAHXWLDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6S2/c1-4-20-13(18)10-11(16)15-14(23-10)22-6-8-5-9(7(2)21-8)12(17)19-3/h5,10H,4,6H2,1-3H3.
What are the key properties of ethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate?
ethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylsulfanyl]-4-oxo-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 42942027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).