5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate

C18H21N2O5S2- — CID 7711202

IUPAC5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
SMILESO=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1
InChIInChI=1S/C18H22N2O5S2/c21-16(7-4-8-17(22)23)19-18-20(10-9-13-5-2-1-3-6-13)14-11-27(24,25)12-15(14)26-18/h1-3,5-6,14-15H,4,7-12H2,(H,22,23)/p-1/b19-18-/t14-,15+/m0/s1
InChIKeyKQNZITBDPAUWAA-VVWDJWGFSA-M
MW409.51 g/mol
LogP0.25
Rot. Bonds7

About 5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate

5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate (PubChem CID 7711202) has the molecular formula C18H21N2O5S2- and a molecular weight of 409.51 g/mol. Its IUPAC name is 5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate.

Molecular Properties

Compound Name5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
PubChem CID7711202
Molecular FormulaC18H21N2O5S2-
Molecular Weight409.51 g/mol
Exact Mass409.09
IUPAC Name5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
SMILESO=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1
InChIInChI=1S/C18H22N2O5S2/c21-16(7-4-8-17(22)23)19-18-20(10-9-13-5-2-1-3-6-13)14-11-27(24,25)12-15(14)26-18/h1-3,5-6,14-15H,4,7-12H2,(H,22,23)/p-1/b19-18-/t14-,15+/m0/s1
InChIKeyKQNZITBDPAUWAA-VVWDJWGFSA-M
XLogP0.25
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 7596000
N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 7581489
N-[(3aR,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 7167545
N-[(3aR,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 41075265
N-[(3aS,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
CID 41102047
N-[(3aS,6aR)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 7633797
4-[[(3aR,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 7622951
4-[[(3aS,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 40785861
4-[[(3aS,6aR)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
CID 7710413
5-[[(3aS,6aS)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
CID 7711864
(2R)-N-[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide
CID 26849715
N-[(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 40962837

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate?
The IUPAC name of 5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate (CID 7711202) is 5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate.
What is the SMILES notation for 5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate?
The canonical SMILES for 5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate is O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1.
What is the InChIKey of 5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate?
The InChIKey is KQNZITBDPAUWAA-VVWDJWGFSA-M. The full InChI is InChI=1S/C18H22N2O5S2/c21-16(7-4-8-17(22)23)19-18-20(10-9-13-5-2-1-3-6-13)14-11-27(24,25)12-15(14)26-18/h1-3,5-6,14-15H,4,7-12H2,(H,22,23)/p-1/b19-18-/t14-,15+/m0/s1.
What are the key properties of 5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate?
5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate has a molecular weight of 409.51 g/mol, XLogP of 0.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aS,6aS)-5,5-dioxo-3-(2-phenylethyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate is sourced from PubChem (CID 7711202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).