(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

C21H14BrN3O2S — CID 35793422

IUPAC(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
SMILESC[C@@H]1Oc2ccccc2C=C1/C=c1\sc2nc(-c3ccc(Br)cc3)nn2c1=O
InChIInChI=1S/C21H14BrN3O2S/c1-12-15(10-14-4-2-3-5-17(14)27-12)11-18-20(26)25-21(28-18)23-19(24-25)13-6-8-16(22)9-7-13/h2-12H,1H3/b18-11-/t12-/m0/s1
InChIKeyUWKHQRIMPGZTBX-SJWFJVLYSA-N
MW452.33 g/mol
LogP3.94
Rot. Bonds2

About (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

(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 (PubChem CID 35793422) has the molecular formula C21H14BrN3O2S and a molecular weight of 452.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID35793422
Molecular FormulaC21H14BrN3O2S
Molecular Weight452.33 g/mol
Exact Mass451.00
IUPAC Name(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
SMILESC[C@@H]1Oc2ccccc2C=C1/C=c1\sc2nc(-c3ccc(Br)cc3)nn2c1=O
InChIInChI=1S/C21H14BrN3O2S/c1-12-15(10-14-4-2-3-5-17(14)27-12)11-18-20(26)25-21(28-18)23-19(24-25)13-6-8-16(22)9-7-13/h2-12H,1H3/b18-11-/t12-/m0/s1
InChIKeyUWKHQRIMPGZTBX-SJWFJVLYSA-N
XLogP3.94
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
(5E)-2-phenyl-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19260562
(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
(5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527410
(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
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-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124679
(5Z)-2-(4-bromophenyl)-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6126659
(5Z)-2-(4-bromophenyl)-5-[(4-iodophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6126355

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1Oc2ccccc2C=C1/C=c1\sc2nc(-c3ccc(Br)cc3)nn2c1=O.
What is the InChIKey of (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?
The InChIKey is UWKHQRIMPGZTBX-SJWFJVLYSA-N. The full InChI is InChI=1S/C21H14BrN3O2S/c1-12-15(10-14-4-2-3-5-17(14)27-12)11-18-20(26)25-21(28-18)23-19(24-25)13-6-8-16(22)9-7-13/h2-12H,1H3/b18-11-/t12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.33 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 35793422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).