8-ethoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide

C22H16F3N3O3S — CID 4253231

IUPAC8-ethoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
SMILESCCOc1cccc2cc(C(=O)Nc3nccs3)/c(=N/c3cccc(C(F)(F)F)c3)oc12
InChIInChI=1S/C22H16F3N3O3S/c1-2-30-17-8-3-5-13-11-16(19(29)28-21-26-9-10-32-21)20(31-18(13)17)27-15-7-4-6-14(12-15)22(23,24)25/h3-12H,2H2,1H3,(H,26,28,29)/b27-20-
InChIKeyKJMLFFBZPROJMP-OOAXWGSJSA-N
MW459.45 g/mol
LogP5.79
Rot. Bonds5

About 8-ethoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide

8-ethoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide (PubChem CID 4253231) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 8-ethoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide.

Molecular Properties

Compound Name8-ethoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
PubChem CID4253231
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC Name8-ethoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
SMILESCCOc1cccc2cc(C(=O)Nc3nccs3)/c(=N/c3cccc(C(F)(F)F)c3)oc12
InChIInChI=1S/C22H16F3N3O3S/c1-2-30-17-8-3-5-13-11-16(19(29)28-21-26-9-10-32-21)20(31-18(13)17)27-15-7-4-6-14(12-15)22(23,24)25/h3-12H,2H2,1H3,(H,26,28,29)/b27-20-
InChIKeyKJMLFFBZPROJMP-OOAXWGSJSA-N
XLogP5.79
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide?
The IUPAC name of 8-ethoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide (CID 4253231) is 8-ethoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide.
What is the SMILES notation for 8-ethoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide?
The canonical SMILES for 8-ethoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide is CCOc1cccc2cc(C(=O)Nc3nccs3)/c(=N/c3cccc(C(F)(F)F)c3)oc12.
What is the InChIKey of 8-ethoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide?
The InChIKey is KJMLFFBZPROJMP-OOAXWGSJSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/c1-2-30-17-8-3-5-13-11-16(19(29)28-21-26-9-10-32-21)20(31-18(13)17)27-15-7-4-6-14(12-15)22(23,24)25/h3-12H,2H2,1H3,(H,26,28,29)/b27-20-.
What are the key properties of 8-ethoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide?
8-ethoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide has a molecular weight of 459.45 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide is sourced from PubChem (CID 4253231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).