4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid

C12H7F3N2O4S — CID 171905318

IUPAC4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C12H7F3N2O4S/c13-12(14,15)21-6-1-2-7-8(5-6)22-11(16-7)17-9(18)3-4-10(19)20/h1-5H,(H,19,20)(H,16,17,18)
InChIKeyXDXHCMBVUFIMSG-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.77
Rot. Bonds4

About 4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid

4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid (PubChem CID 171905318) has the molecular formula C12H7F3N2O4S and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
PubChem CID171905318
Molecular FormulaC12H7F3N2O4S
Molecular Weight332.26 g/mol
Exact Mass332.01
IUPAC Name4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C12H7F3N2O4S/c13-12(14,15)21-6-1-2-7-8(5-6)22-11(16-7)17-9(18)3-4-10(19)20/h1-5H,(H,19,20)(H,16,17,18)
InChIKeyXDXHCMBVUFIMSG-UHFFFAOYSA-N
XLogP2.77
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
CID 676843
methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate
CID 55823981
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate
CID 122625133
3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid
CID 127049610
cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 40646581
(E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid
CID 1389052
2-chloro-5-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 75357215

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid (CID 171905318) is 4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid is O=C(O)C=CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid?
The InChIKey is XDXHCMBVUFIMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O4S/c13-12(14,15)21-6-1-2-7-8(5-6)22-11(16-7)17-9(18)3-4-10(19)20/h1-5H,(H,19,20)(H,16,17,18).
What are the key properties of 4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid?
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid has a molecular weight of 332.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid is sourced from PubChem (CID 171905318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).