(4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one

C27H23N3O3S2 — CID 6520258

IUPAC(4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
SMILESCOc1ccc(/C=C2/C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H23N3O3S2/c1-17-8-11-19(12-9-17)34-16-22-20(14-18-10-13-23(32-2)24(15-18)33-3)26(31)30(29-22)27-28-21-6-4-5-7-25(21)35-27/h4-15H,16H2,1-3H3/b20-14+
InChIKeyHAUKHHGLUBTHDF-XSFVSMFZSA-N
MW501.63 g/mol
LogP6.20
Rot. Bonds7

About (4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one

(4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one (PubChem CID 6520258) has the molecular formula C27H23N3O3S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is (4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
PubChem CID6520258
Molecular FormulaC27H23N3O3S2
Molecular Weight501.63 g/mol
Exact Mass501.12
IUPAC Name(4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
SMILESCOc1ccc(/C=C2/C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H23N3O3S2/c1-17-8-11-19(12-9-17)34-16-22-20(14-18-10-13-23(32-2)24(15-18)33-3)26(31)30(29-22)27-28-21-6-4-5-7-25(21)35-27/h4-15H,16H2,1-3H3/b20-14+
InChIKeyHAUKHHGLUBTHDF-XSFVSMFZSA-N
XLogP6.20
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.20
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

(4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 6055134
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
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)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one
CID 6512767
(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one
CID 135641861
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
4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3790880
(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 44807683
2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one
CID 3437886
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 903796

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one?
The IUPAC name of (4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one (CID 6520258) is (4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one?
The canonical SMILES for (4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one is COc1ccc(/C=C2/C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(C)cc2)cc1OC.
What is the InChIKey of (4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one?
The InChIKey is HAUKHHGLUBTHDF-XSFVSMFZSA-N. The full InChI is InChI=1S/C27H23N3O3S2/c1-17-8-11-19(12-9-17)34-16-22-20(14-18-10-13-23(32-2)24(15-18)33-3)26(31)30(29-22)27-28-21-6-4-5-7-25(21)35-27/h4-15H,16H2,1-3H3/b20-14+.
What are the key properties of (4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one?
(4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one has a molecular weight of 501.63 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one is sourced from PubChem (CID 6520258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).