ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate

C15H15ClF3N3O4S — CID 4046117

IUPACethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)NC(Nc1nc2ccc(Cl)cc2s1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H15ClF3N3O4S/c1-3-25-11(23)14(15(17,18)19,22-13(24)26-4-2)21-12-20-9-6-5-8(16)7-10(9)27-12/h5-7H,3-4H2,1-2H3,(H,20,21)(H,22,24)
InChIKeyGOHSCHJDSHZJFA-UHFFFAOYSA-N
MW425.82 g/mol
LogP3.93
Rot. Bonds6

About ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate

ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate (PubChem CID 4046117) has the molecular formula C15H15ClF3N3O4S and a molecular weight of 425.82 g/mol. Its IUPAC name is ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
PubChem CID4046117
Molecular FormulaC15H15ClF3N3O4S
Molecular Weight425.82 g/mol
Exact Mass425.04
IUPAC Nameethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)NC(Nc1nc2ccc(Cl)cc2s1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H15ClF3N3O4S/c1-3-25-11(23)14(15(17,18)19,22-13(24)26-4-2)21-12-20-9-6-5-8(16)7-10(9)27-12/h5-7H,3-4H2,1-2H3,(H,20,21)(H,22,24)
InChIKeyGOHSCHJDSHZJFA-UHFFFAOYSA-N
XLogP3.93
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.82
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate with MolForge

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Related Compounds

ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate
CID 3363728
methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate
CID 5238902
ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
CID 26501754
ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate
CID 3751892
ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 7035112
ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate
CID 54783242
ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2802325
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 79790796
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 4099366
ethyl 4-[[(2S)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560101
ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2802328
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylate
CID 108773602

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate (CID 4046117) is ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate is CCOC(=O)NC(Nc1nc2ccc(Cl)cc2s1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The InChIKey is GOHSCHJDSHZJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O4S/c1-3-25-11(23)14(15(17,18)19,22-13(24)26-4-2)21-12-20-9-6-5-8(16)7-10(9)27-12/h5-7H,3-4H2,1-2H3,(H,20,21)(H,22,24).
What are the key properties of ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate has a molecular weight of 425.82 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 4046117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).