cyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate

C18H18ClNO3S — CID 3000967

IUPACcyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC2CCCC2)c1
InChIInChI=1S/C18H18ClNO3S/c1-11-14(8-9-22-11)17(24)20-12-6-7-16(19)15(10-12)18(21)23-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,20,24)
InChIKeyULFHRTHPVNHZEJ-UHFFFAOYSA-N
MW363.87 g/mol
LogP5.13
Rot. Bonds4

About cyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate

cyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate (PubChem CID 3000967) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is cyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate.

Molecular Properties

Compound Namecyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
PubChem CID3000967
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Namecyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC2CCCC2)c1
InChIInChI=1S/C18H18ClNO3S/c1-11-14(8-9-22-11)17(24)20-12-6-7-16(19)15(10-12)18(21)23-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,20,24)
InChIKeyULFHRTHPVNHZEJ-UHFFFAOYSA-N
XLogP5.13
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.87
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl}-2-methylfuran-3-carbimidothioic acid
CID 9554696
Benzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, 2-methylpropyl ester
CID 3000903
Benzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, cyclopropylmethyl ester
CID 3000930
Benzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, 2,2,2-trifluoroethyl ester
CID 3000932
Benzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, 1-methylethyl ester
CID 3000941
3-Furancarbothioamide, N-(4-chloro-3-((1,1-dimethylethoxy)methyl)phenyl)-2-methyl-
CID 3000947
2-Chloro-5-((1-(2-methyl-furan-3-yl)methanethioyl)amino)benzoic acid, 1-cyclopropylethyl ester
CID 3000950
Benzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, cyclohexyl ester
CID 3000960
Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate
CID 3000973
3-Furancarbothioamide, N-(4-chloro-3-(((2-propenyloxy)imino)methyl)phenyl)-2-methyl-
CID 9554693
Benzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, 2-methyl-1-(1-methylethyl)propyl ester
CID 3000901
Benzoic acid, 2-chloro-5-(((2-methoxyphenyl)thioxomethyl)amino)-, 1-methylethyl ester
CID 3000966

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The IUPAC name of cyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate (CID 3000967) is cyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate.
What is the SMILES notation for cyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The canonical SMILES for cyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate is Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC2CCCC2)c1.
What is the InChIKey of cyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The InChIKey is ULFHRTHPVNHZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-11-14(8-9-22-11)17(24)20-12-6-7-16(19)15(10-12)18(21)23-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,20,24).
What are the key properties of cyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
cyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate has a molecular weight of 363.87 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate is sourced from PubChem (CID 3000967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).