methyl 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-2-carboxylate

C14H11NO3S2 — CID 673661

IUPACmethyl 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc3ccccc3s2)o1
InChIInChI=1S/C14H11NO3S2/c1-17-13(16)11-7-6-9(18-11)8-19-14-15-10-4-2-3-5-12(10)20-14/h2-7H,8H2,1H3
InChIKeyXHARXDVWMOJJMT-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.97
Rot. Bonds4

About methyl 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-2-carboxylate

methyl 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-2-carboxylate (PubChem CID 673661) has the molecular formula C14H11NO3S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is methyl 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-2-carboxylate
PubChem CID673661
Molecular FormulaC14H11NO3S2
Molecular Weight305.38 g/mol
Exact Mass305.02
IUPAC Namemethyl 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc3ccccc3s2)o1
InChIInChI=1S/C14H11NO3S2/c1-17-13(16)11-7-6-9(18-11)8-19-14-15-10-4-2-3-5-12(10)20-14/h2-7H,8H2,1H3
InChIKeyXHARXDVWMOJJMT-UHFFFAOYSA-N
XLogP3.97
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-2-carboxylate (CID 673661) is methyl 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-2-carboxylate is COC(=O)c1ccc(CSc2nc3ccccc3s2)o1.
What is the InChIKey of methyl 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-2-carboxylate?
The InChIKey is XHARXDVWMOJJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S2/c1-17-13(16)11-7-6-9(18-11)8-19-14-15-10-4-2-3-5-12(10)20-14/h2-7H,8H2,1H3.
What are the key properties of methyl 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-2-carboxylate?
methyl 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-2-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-2-carboxylate is sourced from PubChem (CID 673661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).