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

C18H14BrN3O5S2 — CID 40589633

IUPACN-[(3aS,6aS)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-nitrobenzamide
SMILESO=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14BrN3O5S2/c19-12-4-6-13(7-5-12)21-15-9-29(26,27)10-16(15)28-18(21)20-17(23)11-2-1-3-14(8-11)22(24)25/h1-8,15-16H,9-10H2/b20-18-/t15-,16+/m0/s1
InChIKeyWIZCNUYFXIYUMS-SKOAFDGASA-N
MW496.36 g/mol
LogP3.27
Rot. Bonds3

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

N-[(3aS,6aS)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-nitrobenzamide (PubChem CID 40589633) has the molecular formula C18H14BrN3O5S2 and a molecular weight of 496.36 g/mol. Its IUPAC name is N-[(3aS,6aS)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3aS,6aS)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-nitrobenzamide
PubChem CID40589633
Molecular FormulaC18H14BrN3O5S2
Molecular Weight496.36 g/mol
Exact Mass494.96
IUPAC NameN-[(3aS,6aS)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-nitrobenzamide
SMILESO=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14BrN3O5S2/c19-12-4-6-13(7-5-12)21-15-9-29(26,27)10-16(15)28-18(21)20-17(23)11-2-1-3-14(8-11)22(24)25/h1-8,15-16H,9-10H2/b20-18-/t15-,16+/m0/s1
InChIKeyWIZCNUYFXIYUMS-SKOAFDGASA-N
XLogP3.27
TPSA109.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3aR,6aR)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-nitrobenzamide
CID 26479029
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
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-[3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
CID 43838487
N-[(3aR,6aS)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbenzamide
CID 8833441
N-[(3aS,6aS)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 39869232
N-[(3aR,6aS)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 34207901
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-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 39879763
N-[(3aR,6aS)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 39739943
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
(2S)-N-[(3aR,6aR)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 51551876

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aS)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-nitrobenzamide?
The IUPAC name of N-[(3aS,6aS)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-nitrobenzamide (CID 40589633) is N-[(3aS,6aS)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-nitrobenzamide.
What is the SMILES notation for N-[(3aS,6aS)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-nitrobenzamide?
The canonical SMILES for N-[(3aS,6aS)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-nitrobenzamide is O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3aS,6aS)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-nitrobenzamide?
The InChIKey is WIZCNUYFXIYUMS-SKOAFDGASA-N. The full InChI is InChI=1S/C18H14BrN3O5S2/c19-12-4-6-13(7-5-12)21-15-9-29(26,27)10-16(15)28-18(21)20-17(23)11-2-1-3-14(8-11)22(24)25/h1-8,15-16H,9-10H2/b20-18-/t15-,16+/m0/s1.
What are the key properties of N-[(3aS,6aS)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-nitrobenzamide?
N-[(3aS,6aS)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-nitrobenzamide has a molecular weight of 496.36 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aS)-3-(4-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-nitrobenzamide is sourced from PubChem (CID 40589633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).