(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C29H19ClFN5O2S — CID 18818502

IUPAC(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1Cl
InChIInChI=1S/C29H19ClFN5O2S/c1-38-24-13-10-19(15-23(24)30)27-20(17-35(34-27)22-5-3-2-4-6-22)16-25-28(37)36-29(39-25)32-26(33-36)14-9-18-7-11-21(31)12-8-18/h2-17H,1H3/b14-9+,25-16-
InChIKeyHBENWUGTUMNUOY-NCEOBYAFSA-N
MW556.02 g/mol
LogP5.52
Rot. Bonds6

About (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18818502) has the molecular formula C29H19ClFN5O2S and a molecular weight of 556.02 g/mol. Its IUPAC name is (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID18818502
Molecular FormulaC29H19ClFN5O2S
Molecular Weight556.02 g/mol
Exact Mass555.09
IUPAC Name(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1Cl
InChIInChI=1S/C29H19ClFN5O2S/c1-38-24-13-10-19(15-23(24)30)27-20(17-35(34-27)22-5-3-2-4-6-22)16-25-28(37)36-29(39-25)32-26(33-36)14-9-18-7-11-21(31)12-8-18/h2-17H,1H3/b14-9+,25-16-
InChIKeyHBENWUGTUMNUOY-NCEOBYAFSA-N
XLogP5.52
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.02
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818449
(5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818526
(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821038
(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821039
(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821042
(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-thiophen-2-ylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818555
(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818409
(5Z)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818706
(5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818612
(5Z)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821474
(5Z)-5-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821458
(5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18818749

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18818502) is (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1Cl.
What is the InChIKey of (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is HBENWUGTUMNUOY-NCEOBYAFSA-N. The full InChI is InChI=1S/C29H19ClFN5O2S/c1-38-24-13-10-19(15-23(24)30)27-20(17-35(34-27)22-5-3-2-4-6-22)16-25-28(37)36-29(39-25)32-26(33-36)14-9-18-7-11-21(31)12-8-18/h2-17H,1H3/b14-9+,25-16-.
What are the key properties of (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 556.02 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18818502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).