(Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid

C13H12N2O7S2 — CID 54713732

IUPAC(Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid
SMILESCCOc1ccc2nc(S(=O)(=O)NC(=O)/C(O)=C/C(=O)O)sc2c1
InChIInChI=1S/C13H12N2O7S2/c1-2-22-7-3-4-8-10(5-7)23-13(14-8)24(20,21)15-12(19)9(16)6-11(17)18/h3-6,16H,2H2,1H3,(H,15,19)(H,17,18)/b9-6-
InChIKeyUNYZORHTCGXJDF-TWGQIWQCSA-N
MW372.38 g/mol
LogP1.03
Rot. Bonds6

About (Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54713732) has the molecular formula C13H12N2O7S2 and a molecular weight of 372.38 g/mol. Its IUPAC name is (Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid
PubChem CID54713732
Molecular FormulaC13H12N2O7S2
Molecular Weight372.38 g/mol
Exact Mass372.01
IUPAC Name(Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid
SMILESCCOc1ccc2nc(S(=O)(=O)NC(=O)/C(O)=C/C(=O)O)sc2c1
InChIInChI=1S/C13H12N2O7S2/c1-2-22-7-3-4-8-10(5-7)23-13(14-8)24(20,21)15-12(19)9(16)6-11(17)18/h3-6,16H,2H2,1H3,(H,15,19)(H,17,18)/b9-6-
InChIKeyUNYZORHTCGXJDF-TWGQIWQCSA-N
XLogP1.03
TPSA142.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 56992771
N-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1-sulfonamide
CID 60640590
3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 7573756
diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole
CID 157280824
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide
CID 83085276
butyl N-(6-ethoxy-1,3-benzothiazol-2-yl)carbamate
CID 108747722
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
(2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate
CID 54242448
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-diethylurea
CID 3926238
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 7926146
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 43952248

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid (CID 54713732) is (Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid is CCOc1ccc2nc(S(=O)(=O)NC(=O)/C(O)=C/C(=O)O)sc2c1.
What is the InChIKey of (Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is UNYZORHTCGXJDF-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H12N2O7S2/c1-2-22-7-3-4-8-10(5-7)23-13(14-8)24(20,21)15-12(19)9(16)6-11(17)18/h3-6,16H,2H2,1H3,(H,15,19)(H,17,18)/b9-6-.
What are the key properties of (Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 372.38 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylamino]-3-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54713732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).