5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid

C16H15NO4S2 — CID 4065415

IUPAC5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCCOc1ccc2nc(SCc3cc(C(=O)O)c(C)o3)sc2c1
InChIInChI=1S/C16H15NO4S2/c1-3-20-10-4-5-13-14(7-10)23-16(17-13)22-8-11-6-12(15(18)19)9(2)21-11/h4-7H,3,8H2,1-2H3,(H,18,19)
InChIKeySJRSLTWUMXKZMJ-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.59
Rot. Bonds6

About 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid

5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid (PubChem CID 4065415) has the molecular formula C16H15NO4S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
PubChem CID4065415
Molecular FormulaC16H15NO4S2
Molecular Weight349.43 g/mol
Exact Mass349.04
IUPAC Name5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCCOc1ccc2nc(SCc3cc(C(=O)O)c(C)o3)sc2c1
InChIInChI=1S/C16H15NO4S2/c1-3-20-10-4-5-13-14(7-10)23-16(17-13)22-8-11-6-12(15(18)19)9(2)21-11/h4-7H,3,8H2,1-2H3,(H,18,19)
InChIKeySJRSLTWUMXKZMJ-UHFFFAOYSA-N
XLogP4.59
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 23737671
4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1321404
3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 82192417
ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate
CID 54452221
N-(4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3657089
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 19772384
methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate
CID 17368558
2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol
CID 2102091
(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 41134136
N-(3,5-dimethoxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23847341
N-(2-benzoyl-4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2390842

Frequently Asked Questions

What is the IUPAC name of 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid (CID 4065415) is 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid is CCOc1ccc2nc(SCc3cc(C(=O)O)c(C)o3)sc2c1.
What is the InChIKey of 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is SJRSLTWUMXKZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S2/c1-3-20-10-4-5-13-14(7-10)23-16(17-13)22-8-11-6-12(15(18)19)9(2)21-11/h4-7H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 4065415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).