methyl 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-2-carboxylate

C16H13NO3S2 — CID 2574284

IUPACmethyl 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(-c3ccccc3)cs2)o1
InChIInChI=1S/C16H13NO3S2/c1-19-15(18)14-8-7-12(20-14)9-21-16-17-13(10-22-16)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKeyCKSRMHFIWJOOHI-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.48
Rot. Bonds5

About methyl 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 2574284) has the molecular formula C16H13NO3S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID2574284
Molecular FormulaC16H13NO3S2
Molecular Weight331.42 g/mol
Exact Mass331.03
IUPAC Namemethyl 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(-c3ccccc3)cs2)o1
InChIInChI=1S/C16H13NO3S2/c1-19-15(18)14-8-7-12(20-14)9-21-16-17-13(10-22-16)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKeyCKSRMHFIWJOOHI-UHFFFAOYSA-N
XLogP4.48
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-2-carboxylate (CID 2574284) is methyl 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc(-c3ccccc3)cs2)o1.
What is the InChIKey of methyl 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is CKSRMHFIWJOOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S2/c1-19-15(18)14-8-7-12(20-14)9-21-16-17-13(10-22-16)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3.
What are the key properties of methyl 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2574284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).