N-[(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide

C22H24N2O6S2 — CID 26878868

IUPACN-[(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H24N2O6S2/c1-28-16-7-5-15(6-8-16)21(25)23-22-24(17-12-32(26,27)13-20(17)31-22)11-14-4-9-18(29-2)19(10-14)30-3/h4-10,17,20H,11-13H2,1-3H3/b23-22-/t17-,20-/m0/s1
InChIKeyXOEMTVYRSXCRJP-PYKVPQLXSA-N
MW476.58 g/mol
LogP2.62
Rot. Bonds6

About N-[(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide

N-[(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide (PubChem CID 26878868) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide
PubChem CID26878868
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC NameN-[(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H24N2O6S2/c1-28-16-7-5-15(6-8-16)21(25)23-22-24(17-12-32(26,27)13-20(17)31-22)11-14-4-9-18(29-2)19(10-14)30-3/h4-10,17,20H,11-13H2,1-3H3/b23-22-/t17-,20-/m0/s1
InChIKeyXOEMTVYRSXCRJP-PYKVPQLXSA-N
XLogP2.62
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.62
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

N-[(3aS,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide
CID 26878867
N-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39741790
N-[(3aS,6aS)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide
CID 40946742
N-(3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-(3,4-dimethoxyphenyl)acetamide
CID 43837923
N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39737663
N-[(3aS,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 39736195
(2S)-N-[(3aR,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 51860902
2-(3,4-dimethoxyphenyl)-N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 43839137
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-[(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-[3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 4909357
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

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide?
The IUPAC name of N-[(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide (CID 26878868) is N-[(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide.
What is the SMILES notation for N-[(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide?
The canonical SMILES for N-[(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide is COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide?
The InChIKey is XOEMTVYRSXCRJP-PYKVPQLXSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-28-16-7-5-15(6-8-16)21(25)23-22-24(17-12-32(26,27)13-20(17)31-22)11-14-4-9-18(29-2)19(10-14)30-3/h4-10,17,20H,11-13H2,1-3H3/b23-22-/t17-,20-/m0/s1.
What are the key properties of N-[(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide?
N-[(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide has a molecular weight of 476.58 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-methoxybenzamide is sourced from PubChem (CID 26878868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).