7-ethoxy-3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]chromen-2-one

C21H15F3N2O3S — CID 1119426

IUPAC7-ethoxy-3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]chromen-2-one
SMILESCCOc1ccc2cc(-c3csc(Nc4cccc(C(F)(F)F)c4)n3)c(=O)oc2c1
InChIInChI=1S/C21H15F3N2O3S/c1-2-28-15-7-6-12-8-16(19(27)29-18(12)10-15)17-11-30-20(26-17)25-14-5-3-4-13(9-14)21(22,23)24/h3-11H,2H2,1H3,(H,25,26)
InChIKeyDVOGCYSMSYIPHH-UHFFFAOYSA-N
MW432.42 g/mol
LogP6.08
Rot. Bonds5

About 7-ethoxy-3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]chromen-2-one

7-ethoxy-3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 1119426) has the molecular formula C21H15F3N2O3S and a molecular weight of 432.42 g/mol. Its IUPAC name is 7-ethoxy-3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name7-ethoxy-3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID1119426
Molecular FormulaC21H15F3N2O3S
Molecular Weight432.42 g/mol
Exact Mass432.08
IUPAC Name7-ethoxy-3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]chromen-2-one
SMILESCCOc1ccc2cc(-c3csc(Nc4cccc(C(F)(F)F)c4)n3)c(=O)oc2c1
InChIInChI=1S/C21H15F3N2O3S/c1-2-28-15-7-6-12-8-16(19(27)29-18(12)10-15)17-11-30-20(26-17)25-14-5-3-4-13(9-14)21(22,23)24/h3-11H,2H2,1H3,(H,25,26)
InChIKeyDVOGCYSMSYIPHH-UHFFFAOYSA-N
XLogP6.08
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 7-ethoxy-3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]chromen-2-one (CID 1119426) is 7-ethoxy-3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 7-ethoxy-3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 7-ethoxy-3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]chromen-2-one is CCOc1ccc2cc(-c3csc(Nc4cccc(C(F)(F)F)c4)n3)c(=O)oc2c1.
What is the InChIKey of 7-ethoxy-3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is DVOGCYSMSYIPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O3S/c1-2-28-15-7-6-12-8-16(19(27)29-18(12)10-15)17-11-30-20(26-17)25-14-5-3-4-13(9-14)21(22,23)24/h3-11H,2H2,1H3,(H,25,26).
What are the key properties of 7-ethoxy-3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]chromen-2-one?
7-ethoxy-3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 432.42 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 1119426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).