1,3-benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate

C15H13NO3S2 — CID 4786418

IUPAC1,3-benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate
SMILESCSCc1ccc(C(=O)OCc2nc3ccccc3s2)o1
InChIInChI=1S/C15H13NO3S2/c1-20-9-10-6-7-12(19-10)15(17)18-8-14-16-11-4-2-3-5-13(11)21-14/h2-7H,8-9H2,1H3
InChIKeyIGCZJBKUFHDERS-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.11
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate

1,3-benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate (PubChem CID 4786418) has the molecular formula C15H13NO3S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate
PubChem CID4786418
Molecular FormulaC15H13NO3S2
Molecular Weight319.41 g/mol
Exact Mass319.03
IUPAC Name1,3-benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate
SMILESCSCc1ccc(C(=O)OCc2nc3ccccc3s2)o1
InChIInChI=1S/C15H13NO3S2/c1-20-9-10-6-7-12(19-10)15(17)18-8-14-16-11-4-2-3-5-13(11)21-14/h2-7H,8-9H2,1H3
InChIKeyIGCZJBKUFHDERS-UHFFFAOYSA-N
XLogP4.11
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-Benzothiazol-2-yl)furan-2-carbaldehyde
CID 727559
2-[(6-Ethoxy-1,3-benzothiazol-2-yl)thio]-1-(5-methyl-2-thienyl)ethanone
CID 708193
4-(1,3-Benzothiazol-2-ylsulfanyl)-2-butynyl 2-furoate
CID 1984010
5-(1,3-Benzothiazol-2-yl)furan-2-carboxylic acid
CID 2118130
1,3-Benzothiazol-2-ylmethyl 5-methylfuran-2-carboxylate
CID 2626079
1,3-Benzothiazol-2-ylmethyl furan-2-carboxylate
CID 699696
Benzo[d]thiazol-2-ylmethyl 5-nitrofuran-2-carboxylate
CID 847553
Methyl 5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]furan-2-carboxylate
CID 673661
2-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 721894
Methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 2542670
1,3-Benzothiazol-2-ylmethyl 5-bromofuran-2-carboxylate
CID 5243999
(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 16279215

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate (CID 4786418) is 1,3-benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate is CSCc1ccc(C(=O)OCc2nc3ccccc3s2)o1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate?
The InChIKey is IGCZJBKUFHDERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S2/c1-20-9-10-6-7-12(19-10)15(17)18-8-14-16-11-4-2-3-5-13(11)21-14/h2-7H,8-9H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate?
1,3-benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 5-(methylsulfanylmethyl)furan-2-carboxylate is sourced from PubChem (CID 4786418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).