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

C16H16ClN2O5S2- — CID 11914033

IUPAC5-[[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-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]2N1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O5S2/c17-10-4-6-11(7-5-10)19-12-8-26(23,24)9-13(12)25-16(19)18-14(20)2-1-3-15(21)22/h4-7,12-13H,1-3,8-9H2,(H,21,22)/p-1/b18-16-/t12-,13+/m0/s1
InChIKeyJKQLJCUTVNOPRJ-VLCBPTRESA-M
MW415.90 g/mol
LogP0.86
Rot. Bonds5

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

5-[[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate (PubChem CID 11914033) has the molecular formula C16H16ClN2O5S2- and a molecular weight of 415.90 g/mol. Its IUPAC name is 5-[[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate.

Molecular Properties

Compound Name5-[[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
PubChem CID11914033
Molecular FormulaC16H16ClN2O5S2-
Molecular Weight415.90 g/mol
Exact Mass415.02
IUPAC Name5-[[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-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]2N1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O5S2/c17-10-4-6-11(7-5-10)19-12-8-26(23,24)9-13(12)25-16(19)18-14(20)2-1-3-15(21)22/h4-7,12-13H,1-3,8-9H2,(H,21,22)/p-1/b18-16-/t12-,13+/m0/s1
InChIKeyJKQLJCUTVNOPRJ-VLCBPTRESA-M
XLogP0.86
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 50.86
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

5-[[(3aR,6aS)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
CID 7711803
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
N-[(3aR,6aR)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-phenylbutanamide
CID 41092328
N-[(3aS,6aR)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7720499
4-[[(3aS,6aR)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
CID 7720473
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
N-[(3aR,6aR)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39882829
5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
CID 7639699
5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 11911309
5-[[3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 3803959
4-[[(3aS,6aR)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
CID 7712206
N-[(3aS,6aR)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 39737413

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate?
The IUPAC name of 5-[[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate (CID 11914033) is 5-[[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-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)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate?
The canonical SMILES for 5-[[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-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]2N1c1ccc(Cl)cc1.
What is the InChIKey of 5-[[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate?
The InChIKey is JKQLJCUTVNOPRJ-VLCBPTRESA-M. The full InChI is InChI=1S/C16H17ClN2O5S2/c17-10-4-6-11(7-5-10)19-12-8-26(23,24)9-13(12)25-16(19)18-14(20)2-1-3-15(21)22/h4-7,12-13H,1-3,8-9H2,(H,21,22)/p-1/b18-16-/t12-,13+/m0/s1.
What are the key properties of 5-[[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate?
5-[[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate has a molecular weight of 415.90 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate is sourced from PubChem (CID 11914033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).