4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate

C17H19N2O6S2- — CID 7711948

IUPAC4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
SMILESCOc1ccc(C)cc1N1/C(=N/C(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H20N2O6S2/c1-10-3-4-13(25-2)11(7-10)19-12-8-27(23,24)9-14(12)26-17(19)18-15(20)5-6-16(21)22/h3-4,7,12,14H,5-6,8-9H2,1-2H3,(H,21,22)/p-1/b18-17-/t12-,14-/m1/s1
InChIKeyIRLJJDBCLKVADP-RECGACTCSA-M
MW411.48 g/mol
LogP0.14
Rot. Bonds5

About 4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate

4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate (PubChem CID 7711948) has the molecular formula C17H19N2O6S2- and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
PubChem CID7711948
Molecular FormulaC17H19N2O6S2-
Molecular Weight411.48 g/mol
Exact Mass411.07
IUPAC Name4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
SMILESCOc1ccc(C)cc1N1/C(=N/C(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H20N2O6S2/c1-10-3-4-13(25-2)11(7-10)19-12-8-27(23,24)9-14(12)26-17(19)18-15(20)5-6-16(21)22/h3-4,7,12,14H,5-6,8-9H2,1-2H3,(H,21,22)/p-1/b18-17-/t12-,14-/m1/s1
InChIKeyIRLJJDBCLKVADP-RECGACTCSA-M
XLogP0.14
TPSA116.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 41004526
N-[(3aS,6aR)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 41076301
N-[3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 4904670
N-[(3aS,6aR)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide
CID 92670099
4-[[3-(5-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 4910391
N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 39736987
4-[[(3aS,6aR)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 7710228
N-[(3aR,6aS)-3-(5-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39878971
N-[(3aS,6aR)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide
CID 39740545
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-[(3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 39878876
N-[(3aS,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39737023

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate?
The IUPAC name of 4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate (CID 7711948) is 4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate.
What is the SMILES notation for 4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate?
The canonical SMILES for 4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate is COc1ccc(C)cc1N1/C(=N/C(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate?
The InChIKey is IRLJJDBCLKVADP-RECGACTCSA-M. The full InChI is InChI=1S/C17H20N2O6S2/c1-10-3-4-13(25-2)11(7-10)19-12-8-27(23,24)9-14(12)26-17(19)18-15(20)5-6-16(21)22/h3-4,7,12,14H,5-6,8-9H2,1-2H3,(H,21,22)/p-1/b18-17-/t12-,14-/m1/s1.
What are the key properties of 4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate?
4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate has a molecular weight of 411.48 g/mol, XLogP of 0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,6aS)-3-(2-methoxy-5-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate is sourced from PubChem (CID 7711948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).