(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C23H16FN3O2S — CID 51869057

IUPAC(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC[C@@H]1Oc2ccccc2C=C1/C=c1/sc2nc(/C=C/c3ccc(F)cc3)nn2c1=O
InChIInChI=1S/C23H16FN3O2S/c1-14-17(12-16-4-2-3-5-19(16)29-14)13-20-22(28)27-23(30-20)25-21(26-27)11-8-15-6-9-18(24)10-7-15/h2-14H,1H3/b11-8+,20-13+/t14-/m0/s1
InChIKeyNHXAGLSUTCNPLW-FSOXOBHKSA-N
MW417.47 g/mol
LogP3.82
Rot. Bonds3

About (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 51869057) has the molecular formula C23H16FN3O2S and a molecular weight of 417.47 g/mol. Its IUPAC name is (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID51869057
Molecular FormulaC23H16FN3O2S
Molecular Weight417.47 g/mol
Exact Mass417.09
IUPAC Name(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC[C@@H]1Oc2ccccc2C=C1/C=c1/sc2nc(/C=C/c3ccc(F)cc3)nn2c1=O
InChIInChI=1S/C23H16FN3O2S/c1-14-17(12-16-4-2-3-5-19(16)29-14)13-20-22(28)27-23(30-20)25-21(26-27)11-8-15-6-9-18(24)10-7-15/h2-14H,1H3/b11-8+,20-13+/t14-/m0/s1
InChIKeyNHXAGLSUTCNPLW-FSOXOBHKSA-N
XLogP3.82
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one with MolForge

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Related Compounds

(5Z)-5-(2H-chromen-3-ylmethylidene)-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34313921
(2E)-6-[(4-fluorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 19260741
(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816598
(2Z)-2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1236893
(5Z)-2-(4-bromophenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 35793422
5-(2H-chromen-3-ylmethylidene)-2-[2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3385676
(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816586
2-(4-ethoxyphenyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4175429
6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4135374
6-[(2-chlorophenyl)methyl]-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 129449551
(2Z)-6-[(4-chlorophenyl)methyl]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6018508
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34314040

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 51869057) is (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C[C@@H]1Oc2ccccc2C=C1/C=c1/sc2nc(/C=C/c3ccc(F)cc3)nn2c1=O.
What is the InChIKey of (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is NHXAGLSUTCNPLW-FSOXOBHKSA-N. The full InChI is InChI=1S/C23H16FN3O2S/c1-14-17(12-16-4-2-3-5-19(16)29-14)13-20-22(28)27-23(30-20)25-21(26-27)11-8-15-6-9-18(24)10-7-15/h2-14H,1H3/b11-8+,20-13+/t14-/m0/s1.
What are the key properties of (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 417.47 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 51869057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).