(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

C34H30ClN5O4S — CID 18821474

IUPAC(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
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4ccc(OCC)c(OC)c4)nn3c2=O)cc1Cl
InChIInChI=1S/C34H30ClN5O4S/c1-4-17-44-27-15-13-23(19-26(27)35)32-24(21-39(38-32)25-9-7-6-8-10-25)20-30-33(41)40-34(45-30)36-31(37-40)16-12-22-11-14-28(43-5-2)29(18-22)42-3/h6-16,18-21H,4-5,17H2,1-3H3/b16-12+,30-20-
InChIKeyHIONWCCTQBSWEY-RBCRXDCOSA-N
MW640.17 g/mol
LogP6.57
Rot. Bonds11

About (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

(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 (PubChem CID 18821474) has the molecular formula C34H30ClN5O4S and a molecular weight of 640.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18821474
Molecular FormulaC34H30ClN5O4S
Molecular Weight640.17 g/mol
Exact Mass639.17
IUPAC Name(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
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4ccc(OCC)c(OC)c4)nn3c2=O)cc1Cl
InChIInChI=1S/C34H30ClN5O4S/c1-4-17-44-27-15-13-23(19-26(27)35)32-24(21-39(38-32)25-9-7-6-8-10-25)20-30-33(41)40-34(45-30)36-31(37-40)16-12-22-11-14-28(43-5-2)29(18-22)42-3/h6-16,18-21H,4-5,17H2,1-3H3/b16-12+,30-20-
InChIKeyHIONWCCTQBSWEY-RBCRXDCOSA-N
XLogP6.57
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.17
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(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-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-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821267
(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)-2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821330
(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)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821092
(5Z)-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821355
(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)-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
3-[4-[(Z)-[2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 18821570
(5Z)-2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821284

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(/C=C/c4ccc(OCC)c(OC)c4)nn3c2=O)cc1Cl.
What is the InChIKey of (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?
The InChIKey is HIONWCCTQBSWEY-RBCRXDCOSA-N. The full InChI is InChI=1S/C34H30ClN5O4S/c1-4-17-44-27-15-13-23(19-26(27)35)32-24(21-39(38-32)25-9-7-6-8-10-25)20-30-33(41)40-34(45-30)36-31(37-40)16-12-22-11-14-28(43-5-2)29(18-22)42-3/h6-16,18-21H,4-5,17H2,1-3H3/b16-12+,30-20-.
What are the key properties of (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?
(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 has a molecular weight of 640.17 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18821474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).