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

C16H16ClNO3S — CID 3000941

IUPACpropan-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1
InChIInChI=1S/C16H16ClNO3S/c1-9(2)21-16(19)13-8-11(4-5-14(13)17)18-15(22)12-6-7-20-10(12)3/h4-9H,1-3H3,(H,18,22)
InChIKeyLZLJTOVXAXNORZ-UHFFFAOYSA-N
MW337.83 g/mol
LogP4.59
Rot. Bonds4

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

propan-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate (PubChem CID 3000941) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
PubChem CID3000941
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Namepropan-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1
InChIInChI=1S/C16H16ClNO3S/c1-9(2)21-16(19)13-8-11(4-5-14(13)17)18-15(22)12-6-7-20-10(12)3/h4-9H,1-3H3,(H,18,22)
InChIKeyLZLJTOVXAXNORZ-UHFFFAOYSA-N
XLogP4.59
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 54.59
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 propan-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate (CID 3000941) is propan-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate is Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The InChIKey is LZLJTOVXAXNORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-9(2)21-16(19)13-8-11(4-5-14(13)17)18-15(22)12-6-7-20-10(12)3/h4-9H,1-3H3,(H,18,22).
What are the key properties of propan-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
propan-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate has a molecular weight of 337.83 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate is sourced from PubChem (CID 3000941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).