[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate

C16H9F3N2O4S — CID 4275686

IUPAC[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccco1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C16H9F3N2O4S/c17-9-6-10-15(14(19)13(9)18)21-16(26-10)20-11(22)7-25-12(23)4-3-8-2-1-5-24-8/h1-6H,7H2,(H,20,21,22)
InChIKeyGRHXCPDKEICDPV-UHFFFAOYSA-N
MW382.32 g/mol
LogP3.50
Rot. Bonds5

About [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate (PubChem CID 4275686) has the molecular formula C16H9F3N2O4S and a molecular weight of 382.32 g/mol. Its IUPAC name is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate
PubChem CID4275686
Molecular FormulaC16H9F3N2O4S
Molecular Weight382.32 g/mol
Exact Mass382.02
IUPAC Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccco1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C16H9F3N2O4S/c17-9-6-10-15(14(19)13(9)18)21-16(26-10)20-11(22)7-25-12(23)4-3-8-2-1-5-24-8/h1-6H,7H2,(H,20,21,22)
InChIKeyGRHXCPDKEICDPV-UHFFFAOYSA-N
XLogP3.50
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4843798
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-hydroxybenzoate
CID 7798207
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate
CID 23908095
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-phenylbenzoate
CID 23761304
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 16595378
[2-(methylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4541807
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate
CID 2391274
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5131929
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763397
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate
CID 8606062
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2646308
ethyl 5-ethyl-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7852209

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate (CID 4275686) is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate is O=C(COC(=O)C=Cc1ccco1)Nc1nc2c(F)c(F)c(F)cc2s1.
What is the InChIKey of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate?
The InChIKey is GRHXCPDKEICDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O4S/c17-9-6-10-15(14(19)13(9)18)21-16(26-10)20-11(22)7-25-12(23)4-3-8-2-1-5-24-8/h1-6H,7H2,(H,20,21,22).
What are the key properties of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate?
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate has a molecular weight of 382.32 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 4275686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).