N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide

C19H16BrClN2O3S2 — CID 43837980

IUPACN-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
SMILESO=C(Cc1ccccc1Cl)/N=C1\SC2CS(=O)(=O)CC2N1c1cccc(Br)c1
InChIInChI=1S/C19H16BrClN2O3S2/c20-13-5-3-6-14(9-13)23-16-10-28(25,26)11-17(16)27-19(23)22-18(24)8-12-4-1-2-7-15(12)21/h1-7,9,16-17H,8,10-11H2/b22-19-
InChIKeyLJEVOJKVNBEFMM-QOCHGBHMSA-N
MW499.84 g/mol
LogP3.95
Rot. Bonds3

About N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide

N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide (PubChem CID 43837980) has the molecular formula C19H16BrClN2O3S2 and a molecular weight of 499.84 g/mol. Its IUPAC name is N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
PubChem CID43837980
Molecular FormulaC19H16BrClN2O3S2
Molecular Weight499.84 g/mol
Exact Mass497.95
IUPAC NameN-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
SMILESO=C(Cc1ccccc1Cl)/N=C1\SC2CS(=O)(=O)CC2N1c1cccc(Br)c1
InChIInChI=1S/C19H16BrClN2O3S2/c20-13-5-3-6-14(9-13)23-16-10-28(25,26)11-17(16)27-19(23)22-18(24)8-12-4-1-2-7-15(12)21/h1-7,9,16-17H,8,10-11H2/b22-19-
InChIKeyLJEVOJKVNBEFMM-QOCHGBHMSA-N
XLogP3.95
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.84
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aR,6aR)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 39735771
N-[(3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 98192448
N-[(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide
CID 39738051
N-[(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 98191586
N-[(3aR,6aS)-3-(4-chloro-3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 39740829
N-[(3aR,6aR)-3-(3-chloro-4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 39740623
N-[(3aR,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 39879590
N-[(3aR,6aR)-3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 39738756
N-[(3aS,6aS)-3-(2,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 39879217
2-(2-chlorophenyl)-N-[3-(2,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 43838056
N-[(3aR,6aR)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 39739806
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-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide (CID 43837980) is N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide is O=C(Cc1ccccc1Cl)/N=C1\SC2CS(=O)(=O)CC2N1c1cccc(Br)c1.
What is the InChIKey of N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide?
The InChIKey is LJEVOJKVNBEFMM-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16BrClN2O3S2/c20-13-5-3-6-14(9-13)23-16-10-28(25,26)11-17(16)27-19(23)22-18(24)8-12-4-1-2-7-15(12)21/h1-7,9,16-17H,8,10-11H2/b22-19-.
What are the key properties of N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide?
N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide has a molecular weight of 499.84 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 43837980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).