methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate

C14H14F3N3O3S — CID 541049

IUPACmethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1nc2ccc(C)cc2s1)C(F)(F)F
InChIInChI=1S/C14H14F3N3O3S/c1-7-4-5-9-10(6-7)24-12(18-9)20-13(11(22)23-3,14(15,16)17)19-8(2)21/h4-6H,1-3H3,(H,18,20)(H,19,21)
InChIKeyCMEKODSTGXFTTR-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.58
Rot. Bonds4

About methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate

methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate (PubChem CID 541049) has the molecular formula C14H14F3N3O3S and a molecular weight of 361.35 g/mol. Its IUPAC name is methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate
PubChem CID541049
Molecular FormulaC14H14F3N3O3S
Molecular Weight361.35 g/mol
Exact Mass361.07
IUPAC Namemethyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1nc2ccc(C)cc2s1)C(F)(F)F
InChIInChI=1S/C14H14F3N3O3S/c1-7-4-5-9-10(6-7)24-12(18-9)20-13(11(22)23-3,14(15,16)17)19-8(2)21/h4-6H,1-3H3,(H,18,20)(H,19,21)
InChIKeyCMEKODSTGXFTTR-UHFFFAOYSA-N
XLogP2.58
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate 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

5-[(6-Methyl-2-benzothiazolyl)amino]-5-oxopentanoic acid
CID 839498
N-(6-Cyano-3h-1,3-Benzothiazol-2-Ylidene)ethanamide
CID 121225571
3-(6-Methyl-1,3-benzothiazol-2-yl)-2-thioxoimidazolidin-4-one
CID 896091
2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 3491790
2-Acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoic acid methyl ester
CID 660642
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
N-(6-ethyl-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 24403388
N-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 44623048
Casein kinase 1|A-IN-5
CID 77106470
N-(6-trifluoromethylbenzothiazole-2-yl)-2-(3-(trifluoromethyl)phenyl)acetamide
CID 77106661
US10669246, Example 1
CID 138504758
(6-Methyl-benzothiazol-2-yl)-carbamic acid ethyl ester
CID 731656

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate?
The IUPAC name of methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate (CID 541049) is methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate.
What is the SMILES notation for methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate?
The canonical SMILES for methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate is COC(=O)C(NC(C)=O)(Nc1nc2ccc(C)cc2s1)C(F)(F)F.
What is the InChIKey of methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate?
The InChIKey is CMEKODSTGXFTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3S/c1-7-4-5-9-10(6-7)24-12(18-9)20-13(11(22)23-3,14(15,16)17)19-8(2)21/h4-6H,1-3H3,(H,18,20)(H,19,21).
What are the key properties of methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate?
methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate has a molecular weight of 361.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate is sourced from PubChem (CID 541049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).