4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid

C20H11ClO4S — CID 176602237

IUPAC4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)c1
InChIInChI=1S/C20H11ClO4S/c21-15-7-5-11(20(23)24)9-14(15)16-8-6-12(25-16)10-18-19(22)13-3-1-2-4-17(13)26-18/h1-10H,(H,23,24)/b18-10-
InChIKeyZAIJEFRSGGUKBX-ZDLGFXPLSA-N
MW382.82 g/mol
LogP5.63
Rot. Bonds3

About 4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 176602237) has the molecular formula C20H11ClO4S and a molecular weight of 382.82 g/mol. Its IUPAC name is 4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID176602237
Molecular FormulaC20H11ClO4S
Molecular Weight382.82 g/mol
Exact Mass382.01
IUPAC Name4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)c1
InChIInChI=1S/C20H11ClO4S/c21-15-7-5-11(20(23)24)9-14(15)16-8-6-12(25-16)10-18-19(22)13-3-1-2-4-17(13)26-18/h1-10H,(H,23,24)/b18-10-
InChIKeyZAIJEFRSGGUKBX-ZDLGFXPLSA-N
XLogP5.63
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.82
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 3104017
2-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 4532460
(2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 2243734
methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate
CID 50883648
4-chloro-3-[5-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1333758
2-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 700355
4-chloro-3-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 2177699
4-chloro-3-[5-[[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1232123
4-chloro-3-[5-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126353203
(2Z)-2-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 50883720
4-chloro-3-[5-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137020475
4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137044182

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid (CID 176602237) is 4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(Cl)c(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)c1.
What is the InChIKey of 4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is ZAIJEFRSGGUKBX-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H11ClO4S/c21-15-7-5-11(20(23)24)9-14(15)16-8-6-12(25-16)10-18-19(22)13-3-1-2-4-17(13)26-18/h1-10H,(H,23,24)/b18-10-.
What are the key properties of 4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 382.82 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 176602237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).