(E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid

C12H9N3O4S — CID 107805868

IUPAC(E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C12H9N3O4S/c16-10(3-4-11(17)18)15-12(19)14-7-1-2-8-9(5-7)20-6-13-8/h1-6H,(H,17,18)(H2,14,15,16,19)/b4-3+
InChIKeyFAZCQIBFJWPCNG-ONEGZZNKSA-N
MW291.29 g/mol
LogP1.59
Rot. Bonds3

About (E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid

(E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 107805868) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID107805868
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name(E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C12H9N3O4S/c16-10(3-4-11(17)18)15-12(19)14-7-1-2-8-9(5-7)20-6-13-8/h1-6H,(H,17,18)(H2,14,15,16,19)/b4-3+
InChIKeyFAZCQIBFJWPCNG-ONEGZZNKSA-N
XLogP1.59
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 107806076
(2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid
CID 107806125
N-(1,3-benzothiazol-6-yl)-4-hydroxybutanamide
CID 107801616
1-(1,3-benzothiazol-6-yl)-3-cyclopentylurea
CID 103616431
3-amino-N-(1,3-benzothiazol-6-yl)-2-phenylpropanamide
CID 103809401
N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide
CID 76617091
3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 114002723
2-amino-N-(1,3-benzothiazol-6-yl)-2-ethylbutanamide
CID 107805169
(E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid
CID 83854400
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 83634070
methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate
CID 107800350
(E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28746437

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid (CID 107805868) is (E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of (E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is FAZCQIBFJWPCNG-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H9N3O4S/c16-10(3-4-11(17)18)15-12(19)14-7-1-2-8-9(5-7)20-6-13-8/h1-6H,(H,17,18)(H2,14,15,16,19)/b4-3+.
What are the key properties of (E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid?
(E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 291.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 107805868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).