(5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one

C21H16ClN3OS — CID 56687987

IUPAC(5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C\c3c(C)nn(-c4ccccc4)c3Cl)S2)cc1
InChIInChI=1S/C21H16ClN3OS/c1-13-8-10-15(11-9-13)21-23-20(26)18(27-21)12-17-14(2)24-25(19(17)22)16-6-4-3-5-7-16/h3-12H,1-2H3/b18-12+
InChIKeyCBAMWRBGVZDRSK-LDADJPATSA-N
MW393.90 g/mol
LogP5.20
Rot. Bonds3

About (5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one

(5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one (PubChem CID 56687987) has the molecular formula C21H16ClN3OS and a molecular weight of 393.90 g/mol. Its IUPAC name is (5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
PubChem CID56687987
Molecular FormulaC21H16ClN3OS
Molecular Weight393.90 g/mol
Exact Mass393.07
IUPAC Name(5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C\c3c(C)nn(-c4ccccc4)c3Cl)S2)cc1
InChIInChI=1S/C21H16ClN3OS/c1-13-8-10-15(11-9-13)21-23-20(26)18(27-21)12-17-14(2)24-25(19(17)22)16-6-4-3-5-7-16/h3-12H,1-2H3/b18-12+
InChIKeyCBAMWRBGVZDRSK-LDADJPATSA-N
XLogP5.20
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1H-imidazol-5-one
CID 135507169
(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 138376612
(4Z)-4-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-2-(2-chlorophenyl)-5-methylpyrazol-3-one
CID 19578700
5-[(2-methylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 175143349
2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3800682
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidenehydrazine
CID 699347
(5Z)-5-(anthracen-9-ylmethylidene)-2-phenyl-1,3-thiazol-4-one
CID 2281220
(5E)-5-(anthracen-9-ylmethylidene)-2-phenyl-1,3-thiazol-4-one
CID 2281221
5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4588144
(NE)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
CID 6483733
(4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 98309363
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 5411248

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one (CID 56687987) is (5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one is Cc1ccc(C2=NC(=O)/C(=C\c3c(C)nn(-c4ccccc4)c3Cl)S2)cc1.
What is the InChIKey of (5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The InChIKey is CBAMWRBGVZDRSK-LDADJPATSA-N. The full InChI is InChI=1S/C21H16ClN3OS/c1-13-8-10-15(11-9-13)21-23-20(26)18(27-21)12-17-14(2)24-25(19(17)22)16-6-4-3-5-7-16/h3-12H,1-2H3/b18-12+.
What are the key properties of (5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
(5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one has a molecular weight of 393.90 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one is sourced from PubChem (CID 56687987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).