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

C19H24N2O5S2 — CID 42498181

IUPAC4-[[(3aR,6aS)-3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
SMILESCCCCc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C19H24N2O5S2/c1-2-3-4-13-5-7-14(8-6-13)21-15-11-28(25,26)12-16(15)27-19(21)20-17(22)9-10-18(23)24/h5-8,15-16H,2-4,9-12H2,1H3,(H,23,24)/b20-19-/t15-,16-/m1/s1
InChIKeyMLRGMWLXNGUCAH-WZHXCRBMSA-N
MW424.54 g/mol
LogP2.50
Rot. Bonds7

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

4-[[(3aR,6aS)-3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid (PubChem CID 42498181) has the molecular formula C19H24N2O5S2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[[(3aR,6aS)-3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aR,6aS)-3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
PubChem CID42498181
Molecular FormulaC19H24N2O5S2
Molecular Weight424.54 g/mol
Exact Mass424.11
IUPAC Name4-[[(3aR,6aS)-3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
SMILESCCCCc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C19H24N2O5S2/c1-2-3-4-13-5-7-14(8-6-13)21-15-11-28(25,26)12-16(15)27-19(21)20-17(22)9-10-18(23)24/h5-8,15-16H,2-4,9-12H2,1H3,(H,23,24)/b20-19-/t15-,16-/m1/s1
InChIKeyMLRGMWLXNGUCAH-WZHXCRBMSA-N
XLogP2.50
TPSA104.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(3aR,6aS)-3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(3aS,6aR)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 28951680
N-[3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 43837595
N-[(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 7640048
N-[3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 4906419
N-[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-phenylbutanamide
CID 41132932
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-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-phenylbutanamide
CID 41132933
N-[(3aR,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-phenylbutanamide
CID 41074064
4-[[3-(3,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 3771728
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-[[(3aR,6aR)-3-(3,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 41003345
4-[[(3aS,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 40632007

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,6aS)-3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3aR,6aS)-3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid (CID 42498181) is 4-[[(3aR,6aS)-3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3aR,6aS)-3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3aR,6aS)-3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid is CCCCc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1.
What is the InChIKey of 4-[[(3aR,6aS)-3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid?
The InChIKey is MLRGMWLXNGUCAH-WZHXCRBMSA-N. The full InChI is InChI=1S/C19H24N2O5S2/c1-2-3-4-13-5-7-14(8-6-13)21-15-11-28(25,26)12-16(15)27-19(21)20-17(22)9-10-18(23)24/h5-8,15-16H,2-4,9-12H2,1H3,(H,23,24)/b20-19-/t15-,16-/m1/s1.
What are the key properties of 4-[[(3aR,6aS)-3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid?
4-[[(3aR,6aS)-3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid has a molecular weight of 424.54 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,6aS)-3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid is sourced from PubChem (CID 42498181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).