2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one

C26H21ClN4OS2 — CID 2874875

IUPAC2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one
SMILESCN(C)c1ccc(C=C2C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H21ClN4OS2/c1-30(2)19-11-7-17(8-12-19)15-21-23(16-33-20-13-9-18(27)10-14-20)29-31(25(21)32)26-28-22-5-3-4-6-24(22)34-26/h3-15H,16H2,1-2H3
InChIKeyWYYPOXKTIJFXQW-UHFFFAOYSA-N
MW505.07 g/mol
LogP6.59
Rot. Bonds6

About 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one (PubChem CID 2874875) has the molecular formula C26H21ClN4OS2 and a molecular weight of 505.07 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one
PubChem CID2874875
Molecular FormulaC26H21ClN4OS2
Molecular Weight505.07 g/mol
Exact Mass504.08
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one
SMILESCN(C)c1ccc(C=C2C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H21ClN4OS2/c1-30(2)19-11-7-17(8-12-19)15-21-23(16-33-20-13-9-18(27)10-14-20)29-31(25(21)32)26-28-22-5-3-4-6-24(22)34-26/h3-15H,16H2,1-2H3
InChIKeyWYYPOXKTIJFXQW-UHFFFAOYSA-N
XLogP6.59
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.07
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one
CID 6512767
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
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-[(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
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one
CID 4099025
5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 4011107
4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 2799673
methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 6377871

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one (CID 2874875) is 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one is CN(C)c1ccc(C=C2C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one?
The InChIKey is WYYPOXKTIJFXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4OS2/c1-30(2)19-11-7-17(8-12-19)15-21-23(16-33-20-13-9-18(27)10-14-20)29-31(25(21)32)26-28-22-5-3-4-6-24(22)34-26/h3-15H,16H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one has a molecular weight of 505.07 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one is sourced from PubChem (CID 2874875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).