2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C20H13ClN2O6S — CID 5290264

IUPAC2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc2sc(=O)oc12
InChIInChI=1S/C20H13ClN2O6S/c1-9-12(5-10-6-15(28-2)17-16(7-10)30-20(27)29-17)18(24)23(22-9)11-3-4-14(21)13(8-11)19(25)26/h3-8H,1-2H3,(H,25,26)/b12-5+
InChIKeyCWDOAYXEHRQADW-LFYBBSHMSA-N
MW444.85 g/mol
LogP4.02
Rot. Bonds4

About 2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 5290264) has the molecular formula C20H13ClN2O6S and a molecular weight of 444.85 g/mol. Its IUPAC name is 2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID5290264
Molecular FormulaC20H13ClN2O6S
Molecular Weight444.85 g/mol
Exact Mass444.02
IUPAC Name2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc2sc(=O)oc12
InChIInChI=1S/C20H13ClN2O6S/c1-9-12(5-10-6-15(28-2)17-16(7-10)30-20(27)29-17)18(24)23(22-9)11-3-4-14(21)13(8-11)19(25)26/h3-8H,1-2H3,(H,25,26)/b12-5+
InChIKeyCWDOAYXEHRQADW-LFYBBSHMSA-N
XLogP4.02
TPSA109.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 54.02
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': 'thio_carbonate_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one
CID 1348057
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135414141
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
2-chloro-5-[4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 3922172
5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 98438046
2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50886767
2-chloro-5-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 97465870
2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
CID 1021417
2-chloro-5-[(4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253835
2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 5290436

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 5290264) is 2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc2sc(=O)oc12.
What is the InChIKey of 2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is CWDOAYXEHRQADW-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H13ClN2O6S/c1-9-12(5-10-6-15(28-2)17-16(7-10)30-20(27)29-17)18(24)23(22-9)11-3-4-14(21)13(8-11)19(25)26/h3-8H,1-2H3,(H,25,26)/b12-5+.
What are the key properties of 2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 444.85 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 5290264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).