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

C17H18ClNO3S — CID 3004263

IUPACtert-butyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H18ClNO3S/c1-10-12(7-8-21-10)15(23)19-11-5-6-14(18)13(9-11)16(20)22-17(2,3)4/h5-9H,1-4H3,(H,19,23)
InChIKeyTWSUHTFQASJVLC-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.98
Rot. Bonds3

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

tert-butyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate (PubChem CID 3004263) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is tert-butyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
PubChem CID3004263
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Nametert-butyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H18ClNO3S/c1-10-12(7-8-21-10)15(23)19-11-5-6-14(18)13(9-11)16(20)22-17(2,3)4/h5-9H,1-4H3,(H,19,23)
InChIKeyTWSUHTFQASJVLC-UHFFFAOYSA-N
XLogP4.98
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.98
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 tert-butyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The IUPAC name of tert-butyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate (CID 3004263) is tert-butyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate.
What is the SMILES notation for tert-butyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The canonical SMILES for tert-butyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate is Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The InChIKey is TWSUHTFQASJVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-10-12(7-8-21-10)15(23)19-11-5-6-14(18)13(9-11)16(20)22-17(2,3)4/h5-9H,1-4H3,(H,19,23).
What are the key properties of tert-butyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
tert-butyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate has a molecular weight of 351.86 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate is sourced from PubChem (CID 3004263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).