4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid

C13H12N2O3S2 — CID 173278079

IUPAC4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid
SMILESCCSN(C(=O)C=CC(=O)O)c1ccc2ncsc2c1
InChIInChI=1S/C13H12N2O3S2/c1-2-20-15(12(16)5-6-13(17)18)9-3-4-10-11(7-9)19-8-14-10/h3-8H,2H2,1H3,(H,17,18)
InChIKeyDGPVYHAZTCAOOK-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.94
Rot. Bonds5

About 4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid

4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid (PubChem CID 173278079) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid
PubChem CID173278079
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid
SMILESCCSN(C(=O)C=CC(=O)O)c1ccc2ncsc2c1
InChIInChI=1S/C13H12N2O3S2/c1-2-20-15(12(16)5-6-13(17)18)9-3-4-10-11(7-9)19-8-14-10/h3-8H,2H2,1H3,(H,17,18)
InChIKeyDGPVYHAZTCAOOK-UHFFFAOYSA-N
XLogP2.94
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid (CID 173278079) is 4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid is CCSN(C(=O)C=CC(=O)O)c1ccc2ncsc2c1.
What is the InChIKey of 4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is DGPVYHAZTCAOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-2-20-15(12(16)5-6-13(17)18)9-3-4-10-11(7-9)19-8-14-10/h3-8H,2H2,1H3,(H,17,18).
What are the key properties of 4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid?
4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzothiazol-6-yl(ethylsulfanyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 173278079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).