2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid

C17H16ClNO3S — CID 126210364

IUPAC2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C(=S)N3CCCCC3)o2)ccc1Cl
InChIInChI=1S/C17H16ClNO3S/c18-13-5-4-11(10-12(13)17(20)21)14-6-7-15(22-14)16(23)19-8-2-1-3-9-19/h4-7,10H,1-3,8-9H2,(H,20,21)
InChIKeyCGHPTWUCGNNAMS-UHFFFAOYSA-N
MW349.84 g/mol
LogP4.46
Rot. Bonds3

About 2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid

2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid (PubChem CID 126210364) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is 2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid
PubChem CID126210364
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C(=S)N3CCCCC3)o2)ccc1Cl
InChIInChI=1S/C17H16ClNO3S/c18-13-5-4-11(10-12(13)17(20)21)14-6-7-15(22-14)16(23)19-8-2-1-3-9-19/h4-7,10H,1-3,8-9H2,(H,20,21)
InChIKeyCGHPTWUCGNNAMS-UHFFFAOYSA-N
XLogP4.46
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_amide_A(6)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
CID 741694
[5-(2,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
CID 746381
2-chloro-5-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228855
5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid
CID 91687917
[5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 16957260
5-(3-carboxy-4-hydroxyphenyl)furan-2-carboxylic acid
CID 57339526
[5-(3,4-dichlorophenyl)furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
CID 126200993
5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
CID 921170
[5-(4-aminophenyl)furan-2-yl]-piperidin-1-ylmethanone
CID 70036380
1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone
CID 5069748
2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 77081374
2-chloro-5-[5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 2915204

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid (CID 126210364) is 2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid is O=C(O)c1cc(-c2ccc(C(=S)N3CCCCC3)o2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid?
The InChIKey is CGHPTWUCGNNAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c18-13-5-4-11(10-12(13)17(20)21)14-6-7-15(22-14)16(23)19-8-2-1-3-9-19/h4-7,10H,1-3,8-9H2,(H,20,21).
What are the key properties of 2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid?
2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid has a molecular weight of 349.84 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid is sourced from PubChem (CID 126210364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).