(5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

C27H23N3O4S — CID 50740647

IUPAC(5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(C2=NN(C3=NC(=O)/C(=C/c4ccc(O)cc4)S3)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C27H23N3O4S/c1-33-21-11-5-18(6-12-21)23-16-24(19-7-13-22(34-2)14-8-19)30(29-23)27-28-26(32)25(35-27)15-17-3-9-20(31)10-4-17/h3-15,24,31H,16H2,1-2H3/b25-15-
InChIKeyLODYAYAKOZLZJG-MYYYXRDXSA-N
MW485.57 g/mol
LogP5.23
Rot. Bonds5

About (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

(5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 50740647) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID50740647
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC Name(5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(C2=NN(C3=NC(=O)/C(=C/c4ccc(O)cc4)S3)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C27H23N3O4S/c1-33-21-11-5-18(6-12-21)23-16-24(19-7-13-22(34-2)14-8-19)30(29-23)27-28-26(32)25(35-27)15-17-3-9-20(31)10-4-17/h3-15,24,31H,16H2,1-2H3/b25-15-
InChIKeyLODYAYAKOZLZJG-MYYYXRDXSA-N
XLogP5.23
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one
CID 50740655
(5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 50740990
(5Z)-2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 50740899
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 50740940
(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 50740955
(5Z)-5-(furan-2-ylmethylidene)-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 50740661
ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 171851768
methyl (2Z)-2-[2-[(3R)-5-(furan-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 7870189
(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one
CID 50740736
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one
CID 94534261
(5Z)-2-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-5-[(2-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 50740833
(5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 676196

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (CID 50740647) is (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is COc1ccc(C2=NN(C3=NC(=O)/C(=C/c4ccc(O)cc4)S3)C(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is LODYAYAKOZLZJG-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-33-21-11-5-18(6-12-21)23-16-24(19-7-13-22(34-2)14-8-19)30(29-23)27-28-26(32)25(35-27)15-17-3-9-20(31)10-4-17/h3-15,24,31H,16H2,1-2H3/b25-15-.
What are the key properties of (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 485.57 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 50740647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).