3,6-bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide

C14H18N4O6S2 — CID 162194770

IUPAC3,6-bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide
SMILESO=C(O)c1nc(N2CCS(=O)CC2)cnc1N1CCS(=O)CC1.O=C=O
InChIInChI=1S/C13H18N4O4S2.CO2/c18-13(19)11-12(17-3-7-23(21)8-4-17)14-9-10(15-11)16-1-5-22(20)6-2-16;2-1-3/h9H,1-8H2,(H,18,19);
InChIKeyZQUIUBIYIFCQQN-UHFFFAOYSA-N
MW402.45 g/mol
LogP-1.27
Rot. Bonds3

About 3,6-bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide

3,6-bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide (PubChem CID 162194770) has the molecular formula C14H18N4O6S2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3,6-bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide.

Molecular Properties

Compound Name3,6-bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide
PubChem CID162194770
Molecular FormulaC14H18N4O6S2
Molecular Weight402.45 g/mol
Exact Mass402.07
IUPAC Name3,6-bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide
SMILESO=C(O)c1nc(N2CCS(=O)CC2)cnc1N1CCS(=O)CC1.O=C=O
InChIInChI=1S/C13H18N4O4S2.CO2/c18-13(19)11-12(17-3-7-23(21)8-4-17)14-9-10(15-11)16-1-5-22(20)6-2-16;2-1-3/h9H,1-8H2,(H,18,19);
InChIKeyZQUIUBIYIFCQQN-UHFFFAOYSA-N
XLogP-1.27
TPSA137.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide?
The IUPAC name of 3,6-bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide (CID 162194770) is 3,6-bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide.
What is the SMILES notation for 3,6-bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide?
The canonical SMILES for 3,6-bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide is O=C(O)c1nc(N2CCS(=O)CC2)cnc1N1CCS(=O)CC1.O=C=O.
What is the InChIKey of 3,6-bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide?
The InChIKey is ZQUIUBIYIFCQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4S2.CO2/c18-13(19)11-12(17-3-7-23(21)8-4-17)14-9-10(15-11)16-1-5-22(20)6-2-16;2-1-3/h9H,1-8H2,(H,18,19);.
What are the key properties of 3,6-bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide?
3,6-bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide has a molecular weight of 402.45 g/mol, XLogP of -1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(1-oxo-1,4-thiazinan-4-yl)pyrazine-2-carboxylic acid;carbon dioxide is sourced from PubChem (CID 162194770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).