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

C20H19IN2O3S2 — CID 43839057

IUPACN-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)/N=C2\SC3CS(=O)(=O)CC3N2c2cccc(I)c2)cc1
InChIInChI=1S/C20H19IN2O3S2/c1-13-5-7-14(8-6-13)9-19(24)22-20-23(16-4-2-3-15(21)10-16)17-11-28(25,26)12-18(17)27-20/h2-8,10,17-18H,9,11-12H2,1H3/b22-20-
InChIKeySHKJEBKAGLIOFA-XDOYNYLZSA-N
MW526.42 g/mol
LogP3.44
Rot. Bonds3

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

N-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide (PubChem CID 43839057) has the molecular formula C20H19IN2O3S2 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
PubChem CID43839057
Molecular FormulaC20H19IN2O3S2
Molecular Weight526.42 g/mol
Exact Mass525.99
IUPAC NameN-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)/N=C2\SC3CS(=O)(=O)CC3N2c2cccc(I)c2)cc1
InChIInChI=1S/C20H19IN2O3S2/c1-13-5-7-14(8-6-13)9-19(24)22-20-23(16-4-2-3-15(21)10-16)17-11-28(25,26)12-18(17)27-20/h2-8,10,17-18H,9,11-12H2,1H3/b22-20-
InChIKeySHKJEBKAGLIOFA-XDOYNYLZSA-N
XLogP3.44
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aR,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
CID 39741596
N-[(3aR,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
CID 39741594
N-[(3aS,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 98192442
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
N-[(3aS,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 98192480
N-[(3aS,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39740061
N-[(3aR,6aS)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
CID 39735725
N-[(3aS,6aR)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 39737413
N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
CID 39741637
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-[(3aR,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39882885
N-[(3aR,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 11908063

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide?
The IUPAC name of N-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide (CID 43839057) is N-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide is Cc1ccc(CC(=O)/N=C2\SC3CS(=O)(=O)CC3N2c2cccc(I)c2)cc1.
What is the InChIKey of N-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide?
The InChIKey is SHKJEBKAGLIOFA-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19IN2O3S2/c1-13-5-7-14(8-6-13)9-19(24)22-20-23(16-4-2-3-15(21)10-16)17-11-28(25,26)12-18(17)27-20/h2-8,10,17-18H,9,11-12H2,1H3/b22-20-.
What are the key properties of N-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide?
N-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide has a molecular weight of 526.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 43839057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).