5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide

C20H12F3N3O2S2 — CID 4849926

IUPAC5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide
SMILESO=C(CNC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H12F3N3O2S2/c21-10-5-6-12(18(23)17(10)22)25-16(27)9-24-19(28)14-7-8-15(29-14)20-26-11-3-1-2-4-13(11)30-20/h1-8H,9H2,(H,24,28)(H,25,27)
InChIKeyHUVMRLMCPHRKSU-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.81
Rot. Bonds5

About 5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide

5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide (PubChem CID 4849926) has the molecular formula C20H12F3N3O2S2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide
PubChem CID4849926
Molecular FormulaC20H12F3N3O2S2
Molecular Weight447.46 g/mol
Exact Mass447.03
IUPAC Name5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide
SMILESO=C(CNC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H12F3N3O2S2/c21-10-5-6-12(18(23)17(10)22)25-16(27)9-24-19(28)14-7-8-15(29-14)20-26-11-3-1-2-4-13(11)30-20/h1-8H,9H2,(H,24,28)(H,25,27)
InChIKeyHUVMRLMCPHRKSU-UHFFFAOYSA-N
XLogP4.81
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-[2-(benzylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 46461899
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2397736
N,5-bis(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 5102836
5-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)thiophene-2-carboxamide
CID 33453322
5-(1,3-benzothiazol-2-yl)-N-(2-ethylphenyl)thiophene-2-carboxamide
CID 4731587
5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)thiophene-2-carboxamide
CID 4731603
[2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2436417
1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one
CID 2775468
[2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2435002
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907629
[2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2441014
N-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 46463651

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide (CID 4849926) is 5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide is O=C(CNC(=O)c1ccc(-c2nc3ccccc3s2)s1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide?
The InChIKey is HUVMRLMCPHRKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O2S2/c21-10-5-6-12(18(23)17(10)22)25-16(27)9-24-19(28)14-7-8-15(29-14)20-26-11-3-1-2-4-13(11)30-20/h1-8H,9H2,(H,24,28)(H,25,27).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide?
5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 4849926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).