N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide

C14H14ClFN2O3S2 — CID 39740687

IUPACN-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
SMILESO=C(CCl)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C14H14ClFN2O3S2/c15-5-13(19)17-14-18(6-9-1-3-10(16)4-2-9)11-7-23(20,21)8-12(11)22-14/h1-4,11-12H,5-8H2/b17-14-/t11-,12+/m1/s1
InChIKeyWZDZKFOXTBKTQD-PDXPXHEVSA-N
MW376.86 g/mol
LogP1.66
Rot. Bonds3

About N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide

N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide (PubChem CID 39740687) has the molecular formula C14H14ClFN2O3S2 and a molecular weight of 376.86 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
PubChem CID39740687
Molecular FormulaC14H14ClFN2O3S2
Molecular Weight376.86 g/mol
Exact Mass376.01
IUPAC NameN-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
SMILESO=C(CCl)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C14H14ClFN2O3S2/c15-5-13(19)17-14-18(6-9-1-3-10(16)4-2-9)11-7-23(20,21)8-12(11)22-14/h1-4,11-12H,5-8H2/b17-14-/t11-,12+/m1/s1
InChIKeyWZDZKFOXTBKTQD-PDXPXHEVSA-N
XLogP1.66
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3aS,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 7632117
N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39736875
5-[[(3aS,6aS)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 7554664
N-[(3aR,6aS)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 7596782
N-[(3aS,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7631962
N-[(3aR,6aS)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 39740661
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
N-[(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 41091881
(2R)-N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 51860865
N-[(3aS,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39734248
2-(4-chlorophenyl)-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 43838765

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide?
The IUPAC name of N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide (CID 39740687) is N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide.
What is the SMILES notation for N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide?
The canonical SMILES for N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide is O=C(CCl)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1.
What is the InChIKey of N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide?
The InChIKey is WZDZKFOXTBKTQD-PDXPXHEVSA-N. The full InChI is InChI=1S/C14H14ClFN2O3S2/c15-5-13(19)17-14-18(6-9-1-3-10(16)4-2-9)11-7-23(20,21)8-12(11)22-14/h1-4,11-12H,5-8H2/b17-14-/t11-,12+/m1/s1.
What are the key properties of N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide?
N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide has a molecular weight of 376.86 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aR)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide is sourced from PubChem (CID 39740687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).