(5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C29H22ClN5O2S — CID 18804901

IUPAC(5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)c(C)c1
InChIInChI=1S/C29H22ClN5O2S/c1-3-37-23-13-14-24(18(2)15-23)26-20(17-34(32-26)22-7-5-4-6-8-22)16-25-28(36)35-29(38-25)31-27(33-35)19-9-11-21(30)12-10-19/h4-17H,3H2,1-2H3/b25-16-
InChIKeyBYYITHYPFJTHBE-XYGWBWBKSA-N
MW540.05 g/mol
LogP5.58
Rot. Bonds6

About (5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18804901) has the molecular formula C29H22ClN5O2S and a molecular weight of 540.05 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID18804901
Molecular FormulaC29H22ClN5O2S
Molecular Weight540.05 g/mol
Exact Mass539.12
IUPAC Name(5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)c(C)c1
InChIInChI=1S/C29H22ClN5O2S/c1-3-37-23-13-14-24(18(2)15-23)26-20(17-34(32-26)22-7-5-4-6-8-22)16-25-28(36)35-29(38-25)31-27(33-35)19-9-11-21(30)12-10-19/h4-17H,3H2,1-2H3/b25-16-
InChIKeyBYYITHYPFJTHBE-XYGWBWBKSA-N
XLogP5.58
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.05
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18805013
2-(4-chlorophenyl)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4610929
(5Z)-2-(4-methoxyphenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6535447
2-(4-tert-butylphenyl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4506103
5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4176455
(5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804909
5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4506096
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269159
(2Z)-2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6514050
5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4251217
2-(4-chlorophenyl)-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4506739
2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3487790

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18804901) is (5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)c(C)c1.
What is the InChIKey of (5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is BYYITHYPFJTHBE-XYGWBWBKSA-N. The full InChI is InChI=1S/C29H22ClN5O2S/c1-3-37-23-13-14-24(18(2)15-23)26-20(17-34(32-26)22-7-5-4-6-8-22)16-25-28(36)35-29(38-25)31-27(33-35)19-9-11-21(30)12-10-19/h4-17H,3H2,1-2H3/b25-16-.
What are the key properties of (5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 540.05 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-chlorophenyl)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18804901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).