ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate

C15H17F3N4O3S — CID 3751892

IUPACethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(=O)N(C)C)(Nc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C15H17F3N4O3S/c1-4-25-11(23)14(15(16,17)18,21-13(24)22(2)3)20-12-19-9-7-5-6-8-10(9)26-12/h5-8H,4H2,1-3H3,(H,19,20)(H,21,24)
InChIKeyNKIOLFUPJBJTGM-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.80
Rot. Bonds5

About ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate

ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate (PubChem CID 3751892) has the molecular formula C15H17F3N4O3S and a molecular weight of 390.39 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate
PubChem CID3751892
Molecular FormulaC15H17F3N4O3S
Molecular Weight390.39 g/mol
Exact Mass390.10
IUPAC Nameethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(=O)N(C)C)(Nc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C15H17F3N4O3S/c1-4-25-11(23)14(15(16,17)18,21-13(24)22(2)3)20-12-19-9-7-5-6-8-10(9)26-12/h5-8H,4H2,1-3H3,(H,19,20)(H,21,24)
InChIKeyNKIOLFUPJBJTGM-UHFFFAOYSA-N
XLogP2.80
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 7035112
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate
CID 3363728
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 4046117
ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
CID 26501754
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
CID 71353880
ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate
CID 40596188
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate
CID 2966980
N-tert-butyl-1,3-benzothiazol-2-amine;ethane
CID 157105322

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate (CID 3751892) is ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate is CCOC(=O)C(NC(=O)N(C)C)(Nc1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate?
The InChIKey is NKIOLFUPJBJTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O3S/c1-4-25-11(23)14(15(16,17)18,21-13(24)22(2)3)20-12-19-9-7-5-6-8-10(9)26-12/h5-8H,4H2,1-3H3,(H,19,20)(H,21,24).
What are the key properties of ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate?
ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate has a molecular weight of 390.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 3751892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).