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

C21H20N2O6S2 — CID 40946742

IUPACN-[(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
SMILESCOc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H20N2O6S2/c1-27-15-5-3-14(4-6-15)20(24)22-21-23(16-10-31(25,26)11-19(16)30-21)9-13-2-7-17-18(8-13)29-12-28-17/h2-8,16,19H,9-12H2,1H3/b22-21-/t16-,19+/m0/s1
InChIKeyDCZYNIODNOFXNH-PWQQTYEBSA-N
MW460.53 g/mol
LogP2.33
Rot. Bonds4

About 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

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 (PubChem CID 40946742) has the molecular formula C21H20N2O6S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID40946742
Molecular FormulaC21H20N2O6S2
Molecular Weight460.53 g/mol
Exact Mass460.08
IUPAC NameN-[(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
SMILESCOc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H20N2O6S2/c1-27-15-5-3-14(4-6-15)20(24)22-21-23(16-10-31(25,26)11-19(16)30-21)9-13-2-7-17-18(8-13)29-12-28-17/h2-8,16,19H,9-12H2,1H3/b22-21-/t16-,19+/m0/s1
InChIKeyDCZYNIODNOFXNH-PWQQTYEBSA-N
XLogP2.33
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.33
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,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
N-[3-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 4890131
N-[(3aR,6aR)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide
CID 39741094
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]propanamide
CID 39741202
N-[3-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 4893329
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]butanamide
CID 39741095
N-[3-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
CID 43838898
N-[(3aS,6aR)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
CID 39741243
(2S)-N-[(3aS,6aR)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 39741186
N-[(3aR,6aS)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39741101
N-[(3aR,6aR)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39741102
4-[[(3aS,6aR)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 40983994

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 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?
The InChIKey is DCZYNIODNOFXNH-PWQQTYEBSA-N. The full InChI is InChI=1S/C21H20N2O6S2/c1-27-15-5-3-14(4-6-15)20(24)22-21-23(16-10-31(25,26)11-19(16)30-21)9-13-2-7-17-18(8-13)29-12-28-17/h2-8,16,19H,9-12H2,1H3/b22-21-/t16-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 460.53 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40946742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).