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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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).