4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one

C26H19N3O3S2 — CID 5203900

IUPAC4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
SMILESCc1ccc(SCC2=NN(c3nc4ccccc4s3)C(=O)C2=Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H19N3O3S2/c1-16-6-9-18(10-7-16)33-14-21-19(12-17-8-11-22-23(13-17)32-15-31-22)25(30)29(28-21)26-27-20-4-2-3-5-24(20)34-26/h2-13H,14-15H2,1H3
InChIKeyIJHKGGZXMPJDPK-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.91
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one

4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one (PubChem CID 5203900) has the molecular formula C26H19N3O3S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
PubChem CID5203900
Molecular FormulaC26H19N3O3S2
Molecular Weight485.59 g/mol
Exact Mass485.09
IUPAC Name4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
SMILESCc1ccc(SCC2=NN(c3nc4ccccc4s3)C(=O)C2=Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H19N3O3S2/c1-16-6-9-18(10-7-16)33-14-21-19(12-17-8-11-22-23(13-17)32-15-31-22)25(30)29(28-21)26-27-20-4-2-3-5-24(20)34-26/h2-13H,14-15H2,1H3
InChIKeyIJHKGGZXMPJDPK-UHFFFAOYSA-N
XLogP5.91
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.91
H-Bond Donors ≤ 50
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
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 6055134
(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
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one
CID 4584400
(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one
CID 135641860
(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one
CID 135641861
methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate
CID 4637740
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one
CID 5343917
4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one
CID 6614916
(4Z)-5-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylpyrazol-3-one
CID 15951221

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one (CID 5203900) is 4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one is Cc1ccc(SCC2=NN(c3nc4ccccc4s3)C(=O)C2=Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one?
The InChIKey is IJHKGGZXMPJDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3S2/c1-16-6-9-18(10-7-16)33-14-21-19(12-17-8-11-22-23(13-17)32-15-31-22)25(30)29(28-21)26-27-20-4-2-3-5-24(20)34-26/h2-13H,14-15H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one?
4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one has a molecular weight of 485.59 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one is sourced from PubChem (CID 5203900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).