ethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate

C16H16F3N3O5S — CID 629191

IUPACethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(NC(C)=O)(C(=O)OC)C(F)(F)F)sc2c1
InChIInChI=1S/C16H16F3N3O5S/c1-4-27-12(24)9-5-6-10-11(7-9)28-14(20-10)22-15(13(25)26-3,16(17,18)19)21-8(2)23/h5-7H,4H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyOZAYYZSYGMTCBX-UHFFFAOYSA-N
MW419.38 g/mol
LogP2.45
Rot. Bonds6

About ethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 629191) has the molecular formula C16H16F3N3O5S and a molecular weight of 419.38 g/mol. Its IUPAC name is ethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID629191
Molecular FormulaC16H16F3N3O5S
Molecular Weight419.38 g/mol
Exact Mass419.08
IUPAC Nameethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(NC(C)=O)(C(=O)OC)C(F)(F)F)sc2c1
InChIInChI=1S/C16H16F3N3O5S/c1-4-27-12(24)9-5-6-10-11(7-9)28-14(20-10)22-15(13(25)26-3,16(17,18)19)21-8(2)23/h5-7H,4H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyOZAYYZSYGMTCBX-UHFFFAOYSA-N
XLogP2.45
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-Aminobenzothiazole-6-carboxylate
CID 601008
2-Aminobenzothiazole deriv., 2
CID 829035
Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
(2-Acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
Diethyl 2-({[6-(ethoxycarbonyl)-1,3-benzothiazol-2-yl]amino}methylidene)malonate
CID 2727425
2-(((2-Amino-6-benzothiazolyl)carbonyl)amino)ethyl cyclohexanecarboxylate
CID 3160408
Methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4988879
Methyl 2-[({[2-oxo-2-(2-oxo-2-phenylethoxy)ethyl]sulfanyl}acetyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3668243
Methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
Methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 7110073
Methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 12006093

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate (CID 629191) is ethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(NC(C)=O)(C(=O)OC)C(F)(F)F)sc2c1.
What is the InChIKey of ethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is OZAYYZSYGMTCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5S/c1-4-27-12(24)9-5-6-10-11(7-9)28-14(20-10)22-15(13(25)26-3,16(17,18)19)21-8(2)23/h5-7H,4H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of ethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 419.38 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-acetamido-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 629191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).