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

C24H19N3O4S — CID 50740661

IUPAC(5Z)-5-(furan-2-ylmethylidene)-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCOc1ccc(C2=NN(C3=NC(=O)/C(=C/c4ccco4)S3)C(c3ccccc3O)C2)cc1
InChIInChI=1S/C24H19N3O4S/c1-30-16-10-8-15(9-11-16)19-14-20(18-6-2-3-7-21(18)28)27(26-19)24-25-23(29)22(32-24)13-17-5-4-12-31-17/h2-13,20,28H,14H2,1H3/b22-13-
InChIKeyRNXFMHYAYRSJJF-XKZIYDEJSA-N
MW445.50 g/mol
LogP4.82
Rot. Bonds4

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

(5Z)-5-(furan-2-ylmethylidene)-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 50740661) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is (5Z)-5-(furan-2-ylmethylidene)-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(furan-2-ylmethylidene)-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID50740661
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name(5Z)-5-(furan-2-ylmethylidene)-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCOc1ccc(C2=NN(C3=NC(=O)/C(=C/c4ccco4)S3)C(c3ccccc3O)C2)cc1
InChIInChI=1S/C24H19N3O4S/c1-30-16-10-8-15(9-11-16)19-14-20(18-6-2-3-7-21(18)28)27(26-19)24-25-23(29)22(32-24)13-17-5-4-12-31-17/h2-13,20,28H,14H2,1H3/b22-13-
InChIKeyRNXFMHYAYRSJJF-XKZIYDEJSA-N
XLogP4.82
TPSA87.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 50740647
(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)-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)-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-[(4-tert-butylphenyl)methylidene]-4-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one
CID 50740736
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
ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 171851768
(5Z)-5-(furan-2-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
CID 2055469
1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 4315609
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(furan-2-ylmethylidene)-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-(furan-2-ylmethylidene)-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 50740661) is (5Z)-5-(furan-2-ylmethylidene)-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-(furan-2-ylmethylidene)-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-(furan-2-ylmethylidene)-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is COc1ccc(C2=NN(C3=NC(=O)/C(=C/c4ccco4)S3)C(c3ccccc3O)C2)cc1.
What is the InChIKey of (5Z)-5-(furan-2-ylmethylidene)-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is RNXFMHYAYRSJJF-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-30-16-10-8-15(9-11-16)19-14-20(18-6-2-3-7-21(18)28)27(26-19)24-25-23(29)22(32-24)13-17-5-4-12-31-17/h2-13,20,28H,14H2,1H3/b22-13-.
What are the key properties of (5Z)-5-(furan-2-ylmethylidene)-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
(5Z)-5-(furan-2-ylmethylidene)-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 445.50 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(furan-2-ylmethylidene)-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 50740661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).