S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] benzenecarbothioate

C14H11ClN2O2S — CID 691324

IUPACS-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] benzenecarbothioate
SMILESO=C(CSC(=O)c1ccccc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H11ClN2O2S/c15-11-6-7-12(16-8-11)17-13(18)9-20-14(19)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,18)
InChIKeyGPPJXGRVQBXUBQ-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.25
Rot. Bonds4

About S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] benzenecarbothioate

S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] benzenecarbothioate (PubChem CID 691324) has the molecular formula C14H11ClN2O2S and a molecular weight of 306.77 g/mol. Its IUPAC name is S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] benzenecarbothioate
PubChem CID691324
Molecular FormulaC14H11ClN2O2S
Molecular Weight306.77 g/mol
Exact Mass306.02
IUPAC NameS-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] benzenecarbothioate
SMILESO=C(CSC(=O)c1ccccc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H11ClN2O2S/c15-11-6-7-12(16-8-11)17-13(18)9-20-14(19)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,18)
InChIKeyGPPJXGRVQBXUBQ-UHFFFAOYSA-N
XLogP3.25
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] benzenecarbothioate?
The IUPAC name of S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] benzenecarbothioate (CID 691324) is S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] benzenecarbothioate?
The canonical SMILES for S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] benzenecarbothioate is O=C(CSC(=O)c1ccccc1)Nc1ccc(Cl)cn1.
What is the InChIKey of S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] benzenecarbothioate?
The InChIKey is GPPJXGRVQBXUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S/c15-11-6-7-12(16-8-11)17-13(18)9-20-14(19)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,18).
What are the key properties of S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] benzenecarbothioate?
S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] benzenecarbothioate has a molecular weight of 306.77 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] benzenecarbothioate is sourced from PubChem (CID 691324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).