1-N,3-N-bis(2-oxothiolan-3-yl)benzene-1,3-dicarboxamide

C16H16N2O4S2 — CID 647954

IUPAC1-N,3-N-bis(2-oxothiolan-3-yl)benzene-1,3-dicarboxamide
SMILESO=C(NC1CCSC1=O)c1cccc(C(=O)NC2CCSC2=O)c1
InChIInChI=1S/C16H16N2O4S2/c19-13(17-11-4-6-23-15(11)21)9-2-1-3-10(8-9)14(20)18-12-5-7-24-16(12)22/h1-3,8,11-12H,4-7H2,(H,17,19)(H,18,20)
InChIKeyWQKGXFYNDRMLLF-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.21
Rot. Bonds4

About 1-N,3-N-bis(2-oxothiolan-3-yl)benzene-1,3-dicarboxamide

1-N,3-N-bis(2-oxothiolan-3-yl)benzene-1,3-dicarboxamide (PubChem CID 647954) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-N,3-N-bis(2-oxothiolan-3-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2-oxothiolan-3-yl)benzene-1,3-dicarboxamide
PubChem CID647954
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Name1-N,3-N-bis(2-oxothiolan-3-yl)benzene-1,3-dicarboxamide
SMILESO=C(NC1CCSC1=O)c1cccc(C(=O)NC2CCSC2=O)c1
InChIInChI=1S/C16H16N2O4S2/c19-13(17-11-4-6-23-15(11)21)9-2-1-3-10(8-9)14(20)18-12-5-7-24-16(12)22/h1-3,8,11-12H,4-7H2,(H,17,19)(H,18,20)
InChIKeyWQKGXFYNDRMLLF-UHFFFAOYSA-N
XLogP1.21
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-oxothiolan-3-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2-oxothiolan-3-yl)benzene-1,3-dicarboxamide (CID 647954) is 1-N,3-N-bis(2-oxothiolan-3-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2-oxothiolan-3-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2-oxothiolan-3-yl)benzene-1,3-dicarboxamide is O=C(NC1CCSC1=O)c1cccc(C(=O)NC2CCSC2=O)c1.
What is the InChIKey of 1-N,3-N-bis(2-oxothiolan-3-yl)benzene-1,3-dicarboxamide?
The InChIKey is WQKGXFYNDRMLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c19-13(17-11-4-6-23-15(11)21)9-2-1-3-10(8-9)14(20)18-12-5-7-24-16(12)22/h1-3,8,11-12H,4-7H2,(H,17,19)(H,18,20).
What are the key properties of 1-N,3-N-bis(2-oxothiolan-3-yl)benzene-1,3-dicarboxamide?
1-N,3-N-bis(2-oxothiolan-3-yl)benzene-1,3-dicarboxamide has a molecular weight of 364.45 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2-oxothiolan-3-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 647954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).