(4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one

C26H21N3O3S2 — CID 6055134

IUPAC(4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
SMILESCOc1ccc(/C=C2\C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(C)cc2)cc1O
InChIInChI=1S/C26H21N3O3S2/c1-16-7-10-18(11-8-16)33-15-21-19(13-17-9-12-23(32-2)22(30)14-17)25(31)29(28-21)26-27-20-5-3-4-6-24(20)34-26/h3-14,30H,15H2,1-2H3/b19-13-
InChIKeyOSSVXNIFVBTEAV-UYRXBGFRSA-N
MW487.61 g/mol
LogP5.90
Rot. Bonds6

About (4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one

(4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one (PubChem CID 6055134) has the molecular formula C26H21N3O3S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is (4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
PubChem CID6055134
Molecular FormulaC26H21N3O3S2
Molecular Weight487.61 g/mol
Exact Mass487.10
IUPAC Name(4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
SMILESCOc1ccc(/C=C2\C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(C)cc2)cc1O
InChIInChI=1S/C26H21N3O3S2/c1-16-7-10-18(11-8-16)33-15-21-19(13-17-9-12-23(32-2)22(30)14-17)25(31)29(28-21)26-27-20-5-3-4-6-24(20)34-26/h3-14,30H,15H2,1-2H3/b19-13-
InChIKeyOSSVXNIFVBTEAV-UYRXBGFRSA-N
XLogP5.90
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 6520258
(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one
CID 135641860
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one
CID 4584400
4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 5203900
(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one
CID 135641861
(4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one
CID 6512767
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one
CID 2874875
methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate
CID 4637740
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one
CID 4099025
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180223
2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one
CID 3437886
2-[(4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367852

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one?
The IUPAC name of (4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one (CID 6055134) is (4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one.
What is the SMILES notation for (4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one?
The canonical SMILES for (4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one is COc1ccc(/C=C2\C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(C)cc2)cc1O.
What is the InChIKey of (4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one?
The InChIKey is OSSVXNIFVBTEAV-UYRXBGFRSA-N. The full InChI is InChI=1S/C26H21N3O3S2/c1-16-7-10-18(11-8-16)33-15-21-19(13-17-9-12-23(32-2)22(30)14-17)25(31)29(28-21)26-27-20-5-3-4-6-24(20)34-26/h3-14,30H,15H2,1-2H3/b19-13-.
What are the key properties of (4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one?
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one has a molecular weight of 487.61 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one is sourced from PubChem (CID 6055134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).