3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate

C16H19ClF3N3O2S — CID 100680658

IUPAC3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
SMILESCC(C)N(CCCOC(=O)/C=C/c1c(Cl)nc2sccn12)CC(F)(F)F
InChIInChI=1S/C16H19ClF3N3O2S/c1-11(2)22(10-16(18,19)20)6-3-8-25-13(24)5-4-12-14(17)21-15-23(12)7-9-26-15/h4-5,7,9,11H,3,6,8,10H2,1-2H3/b5-4+
InChIKeyHZTIJZXCRSUVAH-SNAWJCMRSA-N
MW409.86 g/mol
LogP4.27
Rot. Bonds8

About 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate

3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate (PubChem CID 100680658) has the molecular formula C16H19ClF3N3O2S and a molecular weight of 409.86 g/mol. Its IUPAC name is 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
PubChem CID100680658
Molecular FormulaC16H19ClF3N3O2S
Molecular Weight409.86 g/mol
Exact Mass409.08
IUPAC Name3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
SMILESCC(C)N(CCCOC(=O)/C=C/c1c(Cl)nc2sccn12)CC(F)(F)F
InChIInChI=1S/C16H19ClF3N3O2S/c1-11(2)22(10-16(18,19)20)6-3-8-25-13(24)5-4-12-14(17)21-15-23(12)7-9-26-15/h4-5,7,9,11H,3,6,8,10H2,1-2H3/b5-4+
InChIKeyHZTIJZXCRSUVAH-SNAWJCMRSA-N
XLogP4.27
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
The IUPAC name of 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate (CID 100680658) is 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate.
What is the SMILES notation for 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
The canonical SMILES for 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate is CC(C)N(CCCOC(=O)/C=C/c1c(Cl)nc2sccn12)CC(F)(F)F.
What is the InChIKey of 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
The InChIKey is HZTIJZXCRSUVAH-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H19ClF3N3O2S/c1-11(2)22(10-16(18,19)20)6-3-8-25-13(24)5-4-12-14(17)21-15-23(12)7-9-26-15/h4-5,7,9,11H,3,6,8,10H2,1-2H3/b5-4+.
What are the key properties of 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate has a molecular weight of 409.86 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate is sourced from PubChem (CID 100680658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).