oxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine

C17H18N2O4S — CID 19090405

IUPACoxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
SMILESC(=C/c1nc2c(s1)NCCCC2)\c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C15H16N2S.C2H2O4/c1-2-6-12(7-3-1)9-10-14-17-13-8-4-5-11-16-15(13)18-14;3-1(4)2(5)6/h1-3,6-7,9-10,16H,4-5,8,11H2;(H,3,4)(H,5,6)/b10-9+;
InChIKeyDUFWVDYQBDQKRN-RRABGKBLSA-N
MW346.41 g/mol
LogP3.22
Rot. Bonds2

About oxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine

oxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine (PubChem CID 19090405) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is oxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine.

Molecular Properties

Compound Nameoxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
PubChem CID19090405
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Nameoxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
SMILESC(=C/c1nc2c(s1)NCCCC2)\c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C15H16N2S.C2H2O4/c1-2-6-12(7-3-1)9-10-14-17-13-8-4-5-11-16-15(13)18-14;3-1(4)2(5)6/h1-3,6-7,9-10,16H,4-5,8,11H2;(H,3,4)(H,5,6)/b10-9+;
InChIKeyDUFWVDYQBDQKRN-RRABGKBLSA-N
XLogP3.22
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The IUPAC name of oxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine (CID 19090405) is oxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine.
What is the SMILES notation for oxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The canonical SMILES for oxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine is C(=C/c1nc2c(s1)NCCCC2)\c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The InChIKey is DUFWVDYQBDQKRN-RRABGKBLSA-N. The full InChI is InChI=1S/C15H16N2S.C2H2O4/c1-2-6-12(7-3-1)9-10-14-17-13-8-4-5-11-16-15(13)18-14;3-1(4)2(5)6/h1-3,6-7,9-10,16H,4-5,8,11H2;(H,3,4)(H,5,6)/b10-9+;.
What are the key properties of oxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
oxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine has a molecular weight of 346.41 g/mol, XLogP of 3.22, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine is sourced from PubChem (CID 19090405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).