2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid

C14H13NO6S2 — CID 67822349

IUPAC2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
SMILESCCOC(=O)c1ccc2sc(SC(CC(=O)O)C(=O)O)nc2c1
InChIInChI=1S/C14H13NO6S2/c1-2-21-13(20)7-3-4-9-8(5-7)15-14(22-9)23-10(12(18)19)6-11(16)17/h3-5,10H,2,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyUHOWHEBUZCUWGX-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.49
Rot. Bonds7

About 2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid

2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid (PubChem CID 67822349) has the molecular formula C14H13NO6S2 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
PubChem CID67822349
Molecular FormulaC14H13NO6S2
Molecular Weight355.39 g/mol
Exact Mass355.02
IUPAC Name2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
SMILESCCOC(=O)c1ccc2sc(SC(CC(=O)O)C(=O)O)nc2c1
InChIInChI=1S/C14H13NO6S2/c1-2-21-13(20)7-3-4-9-8(5-7)15-14(22-9)23-10(12(18)19)6-11(16)17/h3-5,10H,2,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyUHOWHEBUZCUWGX-UHFFFAOYSA-N
XLogP2.49
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate
CID 70435768
2-[(5-cyano-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 19772382
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate
CID 153065522
2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
CID 19427533
ethyl 2-chloroquinoline-7-carboxylate
CID 72942632
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate
CID 135395328
2-[(7-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 91875383
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
ethyl 1,2-dihydroxycyclobuta[b]quinoxaline-5-carboxylate
CID 135479169
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The IUPAC name of 2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid (CID 67822349) is 2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid.
What is the SMILES notation for 2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The canonical SMILES for 2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid is CCOC(=O)c1ccc2sc(SC(CC(=O)O)C(=O)O)nc2c1.
What is the InChIKey of 2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The InChIKey is UHOWHEBUZCUWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S2/c1-2-21-13(20)7-3-4-9-8(5-7)15-14(22-9)23-10(12(18)19)6-11(16)17/h3-5,10H,2,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid has a molecular weight of 355.39 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid is sourced from PubChem (CID 67822349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).