3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate

C13H10NO3S2- — CID 2461594

IUPAC3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESO=C([O-])c1oc2ccccc2c1CSC1=NCCS1
InChIInChI=1S/C13H11NO3S2/c15-12(16)11-9(7-19-13-14-5-6-18-13)8-3-1-2-4-10(8)17-11/h1-4H,5-7H2,(H,15,16)/p-1
InChIKeyMUTTZZSYBHMTSC-UHFFFAOYSA-M
MW292.36 g/mol
LogP2.13
Rot. Bonds3

About 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate

3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 2461594) has the molecular formula C13H10NO3S2- and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID2461594
Molecular FormulaC13H10NO3S2-
Molecular Weight292.36 g/mol
Exact Mass292.01
IUPAC Name3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESO=C([O-])c1oc2ccccc2c1CSC1=NCCS1
InChIInChI=1S/C13H11NO3S2/c15-12(16)11-9(7-19-13-14-5-6-18-13)8-3-1-2-4-10(8)17-11/h1-4H,5-7H2,(H,15,16)/p-1
InChIKeyMUTTZZSYBHMTSC-UHFFFAOYSA-M
XLogP2.13
TPSA65.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 9092933
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide
CID 8871580
N-(2,3-dihydro-1H-inden-5-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 8920919
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide
CID 9081067
N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 8762051
3-(thiomorpholin-4-ium-4-ylmethyl)-1-benzofuran-2-carboxylate
CID 28943332
phenyl-[3-(phenylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 1476424
3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61382547
3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61384802
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-phenylethanone
CID 794515
[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 39754453
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 52536227

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 2461594) is 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate is O=C([O-])c1oc2ccccc2c1CSC1=NCCS1.
What is the InChIKey of 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is MUTTZZSYBHMTSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11NO3S2/c15-12(16)11-9(7-19-13-14-5-6-18-13)8-3-1-2-4-10(8)17-11/h1-4H,5-7H2,(H,15,16)/p-1.
What are the key properties of 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate?
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2461594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).