2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid

C13H13NO5S2 — CID 19772384

IUPAC2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
SMILESCCOc1ccc2nc(SC(CC(=O)O)C(=O)O)sc2c1
InChIInChI=1S/C13H13NO5S2/c1-2-19-7-3-4-8-9(5-7)20-13(14-8)21-10(12(17)18)6-11(15)16/h3-5,10H,2,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyNPBUQLWIAGSRMX-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.71
Rot. Bonds7

About 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid

2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid (PubChem CID 19772384) has the molecular formula C13H13NO5S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
PubChem CID19772384
Molecular FormulaC13H13NO5S2
Molecular Weight327.38 g/mol
Exact Mass327.02
IUPAC Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
SMILESCCOc1ccc2nc(SC(CC(=O)O)C(=O)O)sc2c1
InChIInChI=1S/C13H13NO5S2/c1-2-19-7-3-4-8-9(5-7)20-13(14-8)21-10(12(17)18)6-11(15)16/h3-5,10H,2,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyNPBUQLWIAGSRMX-UHFFFAOYSA-N
XLogP2.71
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide
CID 1293447
(2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide
CID 125117635
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate
CID 54452221
2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 67822349
2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 91875370
(2R)-N-cyclopentyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-phenylacetamide
CID 51982668
(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 41134136
3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea
CID 15005970
2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 19772382
ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 71296717

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid (CID 19772384) is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid.
What is the SMILES notation for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The canonical SMILES for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid is CCOc1ccc2nc(SC(CC(=O)O)C(=O)O)sc2c1.
What is the InChIKey of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The InChIKey is NPBUQLWIAGSRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S2/c1-2-19-7-3-4-8-9(5-7)20-13(14-8)21-10(12(17)18)6-11(15)16/h3-5,10H,2,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid has a molecular weight of 327.38 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid is sourced from PubChem (CID 19772384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).