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

C17H19N2O6S2- — CID 7632433

IUPAC4-[[(3aR,6aR)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
SMILESCOc1cccc(CN2/C(=N/C(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C17H20N2O6S2/c1-25-12-4-2-3-11(7-12)8-19-13-9-27(23,24)10-14(13)26-17(19)18-15(20)5-6-16(21)22/h2-4,7,13-14H,5-6,8-10H2,1H3,(H,21,22)/p-1/b18-17-/t13-,14+/m1/s1
InChIKeyOGQINTPIGCDVSF-YQTDRKPDSA-M
MW411.48 g/mol
LogP-0.18
Rot. Bonds6

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

4-[[(3aR,6aR)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate (PubChem CID 7632433) has the molecular formula C17H19N2O6S2- and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[[(3aR,6aR)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[(3aR,6aR)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
PubChem CID7632433
Molecular FormulaC17H19N2O6S2-
Molecular Weight411.48 g/mol
Exact Mass411.07
IUPAC Name4-[[(3aR,6aR)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
SMILESCOc1cccc(CN2/C(=N/C(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C17H20N2O6S2/c1-25-12-4-2-3-11(7-12)8-19-13-9-27(23,24)10-14(13)26-17(19)18-15(20)5-6-16(21)22/h2-4,7,13-14H,5-6,8-10H2,1H3,(H,21,22)/p-1/b18-17-/t13-,14+/m1/s1
InChIKeyOGQINTPIGCDVSF-YQTDRKPDSA-M
XLogP-0.18
TPSA116.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3aR,6aS)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 7632429
2-methoxy-N-[3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 4905304
N-[(3aS,6aR)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide
CID 7632133
N-[(3aR,6aS)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 41073684
N-[(3aR,6aS)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclohexanecarboxamide
CID 7599643
N-[(3aR,6aS)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 40962600
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
5-[[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 4890363
N-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 4909357
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
N-[(3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 7631254
N-[(3aS,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 7631256

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,6aR)-3-[(3-methoxyphenyl)methyl]-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,6aR)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate (CID 7632433) is 4-[[(3aR,6aR)-3-[(3-methoxyphenyl)methyl]-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,6aR)-3-[(3-methoxyphenyl)methyl]-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,6aR)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate is COc1cccc(CN2/C(=N/C(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1.
What is the InChIKey of 4-[[(3aR,6aR)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate?
The InChIKey is OGQINTPIGCDVSF-YQTDRKPDSA-M. The full InChI is InChI=1S/C17H20N2O6S2/c1-25-12-4-2-3-11(7-12)8-19-13-9-27(23,24)10-14(13)26-17(19)18-15(20)5-6-16(21)22/h2-4,7,13-14H,5-6,8-10H2,1H3,(H,21,22)/p-1/b18-17-/t13-,14+/m1/s1.
What are the key properties of 4-[[(3aR,6aR)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate?
4-[[(3aR,6aR)-3-[(3-methoxyphenyl)methyl]-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 -0.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,6aR)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate is sourced from PubChem (CID 7632433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).