5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid

C20H26N2O6S2 — CID 41063995

IUPAC5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
SMILESCCCCOc1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C20H26N2O6S2/c1-2-3-10-28-15-7-4-6-14(11-15)22-16-12-30(26,27)13-17(16)29-20(22)21-18(23)8-5-9-19(24)25/h4,6-7,11,16-17H,2-3,5,8-10,12-13H2,1H3,(H,24,25)/b21-20-/t16-,17-/m1/s1
InChIKeyFHSNKMUGSSOLDD-XDLCVMBESA-N
MW454.57 g/mol
LogP2.72
Rot. Bonds9

About 5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid

5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid (PubChem CID 41063995) has the molecular formula C20H26N2O6S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
PubChem CID41063995
Molecular FormulaC20H26N2O6S2
Molecular Weight454.57 g/mol
Exact Mass454.12
IUPAC Name5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
SMILESCCCCOc1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C20H26N2O6S2/c1-2-3-10-28-15-7-4-6-14(11-15)22-16-12-30(26,27)13-17(16)29-20(22)21-18(23)8-5-9-19(24)25/h4,6-7,11,16-17H,2-3,5,8-10,12-13H2,1H3,(H,24,25)/b21-20-/t16-,17-/m1/s1
InChIKeyFHSNKMUGSSOLDD-XDLCVMBESA-N
XLogP2.72
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aS,6aR)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39739034
N-[(3aS,6aR)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 39879367
N-[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 41064729
N-[(3aS,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
CID 39739030
N-[(3aR,6aR)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 39739016
5-[[(3aR,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 7655097
(2R)-N-[(3aR,6aR)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 124832165
(2S)-N-[(3aS,6aR)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 39739066
5-[[(3aS,6aR)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 27308150
N-[(3aR,6aR)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39739095
N-[(3aR,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39882885
(2S)-N-[(3aR,6aR)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 41062955

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid (CID 41063995) is 5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid is CCCCOc1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1.
What is the InChIKey of 5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?
The InChIKey is FHSNKMUGSSOLDD-XDLCVMBESA-N. The full InChI is InChI=1S/C20H26N2O6S2/c1-2-3-10-28-15-7-4-6-14(11-15)22-16-12-30(26,27)13-17(16)29-20(22)21-18(23)8-5-9-19(24)25/h4,6-7,11,16-17H,2-3,5,8-10,12-13H2,1H3,(H,24,25)/b21-20-/t16-,17-/m1/s1.
What are the key properties of 5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?
5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid has a molecular weight of 454.57 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,6aS)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid is sourced from PubChem (CID 41063995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).