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

C19H17BrN2O4S2 — CID 7902257

IUPACN-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-bromobenzamide
SMILESCOc1cccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C19H17BrN2O4S2/c1-26-15-4-2-3-14(9-15)22-16-10-28(24,25)11-17(16)27-19(22)21-18(23)12-5-7-13(20)8-6-12/h2-9,16-17H,10-11H2,1H3/b21-19-/t16-,17-/m0/s1
InChIKeyIGYDGGFRFQEQOF-XZHYIPMRSA-N
MW481.39 g/mol
LogP3.37
Rot. Bonds3

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

N-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-bromobenzamide (PubChem CID 7902257) has the molecular formula C19H17BrN2O4S2 and a molecular weight of 481.39 g/mol. Its IUPAC name is N-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-bromobenzamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-bromobenzamide
PubChem CID7902257
Molecular FormulaC19H17BrN2O4S2
Molecular Weight481.39 g/mol
Exact Mass479.98
IUPAC NameN-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-bromobenzamide
SMILESCOc1cccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C19H17BrN2O4S2/c1-26-15-4-2-3-14(9-15)22-16-10-28(24,25)11-17(16)27-19(22)21-18(23)12-5-7-13(20)8-6-12/h2-9,16-17H,10-11H2,1H3/b21-19-/t16-,17-/m0/s1
InChIKeyIGYDGGFRFQEQOF-XZHYIPMRSA-N
XLogP3.37
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-bromobenzamide with MolForge

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Related Compounds

4-bromo-N-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 4504924
N-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-nitrobenzamide
CID 42228146
N-[(3aS,6aR)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 7242170
N-[(3aS,6aS)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 7658726
N-[(3aR,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
CID 41092392
N-[(3aR,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 26849721
(2S)-N-[(3aR,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 7583796
N-[(3aR,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 7312494
N-[(3aR,6aR)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 39739016
N-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
CID 39740605
2-(4-fluorophenyl)-N-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 4975077
N-[(3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methoxyacetamide
CID 41091959

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-bromobenzamide?
The IUPAC name of N-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-bromobenzamide (CID 7902257) is N-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-bromobenzamide.
What is the SMILES notation for N-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-bromobenzamide?
The canonical SMILES for N-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-bromobenzamide is COc1cccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1.
What is the InChIKey of N-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-bromobenzamide?
The InChIKey is IGYDGGFRFQEQOF-XZHYIPMRSA-N. The full InChI is InChI=1S/C19H17BrN2O4S2/c1-26-15-4-2-3-14(9-15)22-16-10-28(24,25)11-17(16)27-19(22)21-18(23)12-5-7-13(20)8-6-12/h2-9,16-17H,10-11H2,1H3/b21-19-/t16-,17-/m0/s1.
What are the key properties of N-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-bromobenzamide?
N-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-bromobenzamide has a molecular weight of 481.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-4-bromobenzamide is sourced from PubChem (CID 7902257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).