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

C25H18ClN3O3S2 — CID 135641860

IUPAC(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C25H18ClN3O3S2/c1-32-22-13-15(6-11-21(22)30)12-18-20(14-33-17-9-7-16(26)8-10-17)28-29(24(18)31)25-27-19-4-2-3-5-23(19)34-25/h2-13,30H,14H2,1H3/b18-12+
InChIKeyXGJZTBWYHSEEEA-LDADJPATSA-N
MW508.02 g/mol
LogP6.24
Rot. Bonds6

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

(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one (PubChem CID 135641860) has the molecular formula C25H18ClN3O3S2 and a molecular weight of 508.02 g/mol. Its IUPAC name is (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one
PubChem CID135641860
Molecular FormulaC25H18ClN3O3S2
Molecular Weight508.02 g/mol
Exact Mass507.05
IUPAC Name(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C25H18ClN3O3S2/c1-32-22-13-15(6-11-21(22)30)12-18-20(14-33-17-9-7-16(26)8-10-17)28-29(24(18)31)25-27-19-4-2-3-5-23(19)34-25/h2-13,30H,14H2,1H3/b18-12+
InChIKeyXGJZTBWYHSEEEA-LDADJPATSA-N
XLogP6.24
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 56.24
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

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-[(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
(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-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 6520258
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one
CID 2874875
4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 5203900
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one
CID 4099025
methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate
CID 4637740
5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 4011107
(9E)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-hydroxy-3-methoxyphenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one
CID 135573424
(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 135832962

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one (CID 135641860) is (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one is COc1cc(/C=C2/C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)ccc1O.
What is the InChIKey of (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one?
The InChIKey is XGJZTBWYHSEEEA-LDADJPATSA-N. The full InChI is InChI=1S/C25H18ClN3O3S2/c1-32-22-13-15(6-11-21(22)30)12-18-20(14-33-17-9-7-16(26)8-10-17)28-29(24(18)31)25-27-19-4-2-3-5-23(19)34-25/h2-13,30H,14H2,1H3/b18-12+.
What are the key properties of (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one?
(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 508.02 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 135641860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).