(E)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C18H15F3N2O4S — CID 50908741

IUPAC(E)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2c(C(F)(F)F)nc3sccn23)cc(OC)c1OC
InChIInChI=1S/C18H15F3N2O4S/c1-25-13-8-10(9-14(26-2)15(13)27-3)12(24)5-4-11-16(18(19,20)21)22-17-23(11)6-7-28-17/h4-9H,1-3H3/b5-4+
InChIKeyBCIBRVKRBVTPQK-SNAWJCMRSA-N
MW412.39 g/mol
LogP4.34
Rot. Bonds6

About (E)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 50908741) has the molecular formula C18H15F3N2O4S and a molecular weight of 412.39 g/mol. Its IUPAC name is (E)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID50908741
Molecular FormulaC18H15F3N2O4S
Molecular Weight412.39 g/mol
Exact Mass412.07
IUPAC Name(E)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2c(C(F)(F)F)nc3sccn23)cc(OC)c1OC
InChIInChI=1S/C18H15F3N2O4S/c1-25-13-8-10(9-14(26-2)15(13)27-3)12(24)5-4-11-16(18(19,20)21)22-17-23(11)6-7-28-17/h4-9H,1-3H3/b5-4+
InChIKeyBCIBRVKRBVTPQK-SNAWJCMRSA-N
XLogP4.34
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 50908741) is (E)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2c(C(F)(F)F)nc3sccn23)cc(OC)c1OC.
What is the InChIKey of (E)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is BCIBRVKRBVTPQK-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H15F3N2O4S/c1-25-13-8-10(9-14(26-2)15(13)27-3)12(24)5-4-11-16(18(19,20)21)22-17-23(11)6-7-28-17/h4-9H,1-3H3/b5-4+.
What are the key properties of (E)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 412.39 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 50908741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).