cyclopentyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate

C16H20ClNO3S — CID 3001537

IUPACcyclopentyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
SMILESCC(C)OC(=S)Nc1ccc(Cl)c(C(=O)OC2CCCC2)c1
InChIInChI=1S/C16H20ClNO3S/c1-10(2)20-16(22)18-11-7-8-14(17)13(9-11)15(19)21-12-5-3-4-6-12/h7-10,12H,3-6H2,1-2H3,(H,18,22)
InChIKeyBZIYPXOFOCURNX-UHFFFAOYSA-N
MW341.86 g/mol
LogP4.56
Rot. Bonds4

About cyclopentyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate

cyclopentyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate (PubChem CID 3001537) has the molecular formula C16H20ClNO3S and a molecular weight of 341.86 g/mol. Its IUPAC name is cyclopentyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate.

Molecular Properties

Compound Namecyclopentyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
PubChem CID3001537
Molecular FormulaC16H20ClNO3S
Molecular Weight341.86 g/mol
Exact Mass341.09
IUPAC Namecyclopentyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
SMILESCC(C)OC(=S)Nc1ccc(Cl)c(C(=O)OC2CCCC2)c1
InChIInChI=1S/C16H20ClNO3S/c1-10(2)20-16(22)18-11-7-8-14(17)13(9-11)15(19)21-12-5-3-4-6-12/h7-10,12H,3-6H2,1-2H3,(H,18,22)
InChIKeyBZIYPXOFOCURNX-UHFFFAOYSA-N
XLogP4.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 54.56
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

UC-38
CID 3000477
1-Methyl ethyl 1-chloro-5-(((5,6dihydro-2-methyl-1,4-oxathiin-3-YL)carbonyl)amino)benzoate
CID 1385
4-{[4-Chloro-3-(ethoxycarbonyl)phenyl]amino}-4-oxo-2-butenoic acid
CID 2177557
Benzoic acid, 2-chloro-5-((3-thienylthioxomethyl)amino)-, cyclohexyl ester
CID 3000949
Cyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
CID 3000967
Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate
CID 3000973
Methyl 5-Amino-2-chlorobenzoate
CID 5200412
Benzoic acid, 2-chloro-5-(((3-methyl-2-thienyl)thioxomethyl)amino)-, 2-methyl-1-(1-methylethyl)propyl ester
CID 3000898
Benzoic acid, 2-chloro-5-(((2-methoxyphenyl)thioxomethyl)amino)-, 1-methylethyl ester
CID 3000966
Benzoic acid, 2-chloro-5-(((2-fluorophenyl)thioxomethyl)amino)-, cyclohexyl ester
CID 3000975
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, 2-methylpropyl ester
CID 3001520
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, ethyl ester
CID 3001521

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The IUPAC name of cyclopentyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate (CID 3001537) is cyclopentyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate.
What is the SMILES notation for cyclopentyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The canonical SMILES for cyclopentyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate is CC(C)OC(=S)Nc1ccc(Cl)c(C(=O)OC2CCCC2)c1.
What is the InChIKey of cyclopentyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The InChIKey is BZIYPXOFOCURNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3S/c1-10(2)20-16(22)18-11-7-8-14(17)13(9-11)15(19)21-12-5-3-4-6-12/h7-10,12H,3-6H2,1-2H3,(H,18,22).
What are the key properties of cyclopentyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
cyclopentyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate has a molecular weight of 341.86 g/mol, XLogP of 4.56, 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-(propan-2-yloxycarbothioylamino)benzoate is sourced from PubChem (CID 3001537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).