(3aR,6aR)-N-[(2,6-dichlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-imine

C12H12Cl2N2O2S2 — CID 137263270

IUPAC(3aR,6aR)-N-[(2,6-dichlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-imine
SMILESO=S1(=O)C[C@@H]2S/C(=N\Cc3c(Cl)cccc3Cl)N[C@@H]2C1
InChIInChI=1S/C12H12Cl2N2O2S2/c13-8-2-1-3-9(14)7(8)4-15-12-16-10-5-20(17,18)6-11(10)19-12/h1-3,10-11H,4-6H2,(H,15,16)/t10-,11+/m1/s1
InChIKeyABQCJMVZLIUCLR-MNOVXSKESA-N
MW351.28 g/mol
LogP2.35
Rot. Bonds2

About (3aR,6aR)-N-[(2,6-dichlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-imine

(3aR,6aR)-N-[(2,6-dichlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-imine (PubChem CID 137263270) has the molecular formula C12H12Cl2N2O2S2 and a molecular weight of 351.28 g/mol. Its IUPAC name is (3aR,6aR)-N-[(2,6-dichlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-imine.

Molecular Properties

Compound Name(3aR,6aR)-N-[(2,6-dichlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-imine
PubChem CID137263270
Molecular FormulaC12H12Cl2N2O2S2
Molecular Weight351.28 g/mol
Exact Mass349.97
IUPAC Name(3aR,6aR)-N-[(2,6-dichlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-imine
SMILESO=S1(=O)C[C@@H]2S/C(=N\Cc3c(Cl)cccc3Cl)N[C@@H]2C1
InChIInChI=1S/C12H12Cl2N2O2S2/c13-8-2-1-3-9(14)7(8)4-15-12-16-10-5-20(17,18)6-11(10)19-12/h1-3,10-11H,4-6H2,(H,15,16)/t10-,11+/m1/s1
InChIKeyABQCJMVZLIUCLR-MNOVXSKESA-N
XLogP2.35
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-ylidene]amino]-N,N-diethylpropan-1-amine
CID 136769034
N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethyl-1,3-thiazolidin-2-imine
CID 136933962
1,3-dichloro-2-(nitrosomethyl)benzene
CID 54118768
(3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2144834
N-[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 39878846
3-[1-bromo-2-(bromomethyl)-3-(2,6-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79445325
(3aR,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 124577268
N-[3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 43837779
5-[[(3aS,6aS)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
CID 7711864
N-[(3aS,6aR)-3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methoxyacetamide
CID 7632089
4-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 40984374
(3aR,6aS)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 124576890

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-[(2,6-dichlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-imine?
The IUPAC name of (3aR,6aR)-N-[(2,6-dichlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-imine (CID 137263270) is (3aR,6aR)-N-[(2,6-dichlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-imine.
What is the SMILES notation for (3aR,6aR)-N-[(2,6-dichlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-imine?
The canonical SMILES for (3aR,6aR)-N-[(2,6-dichlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-imine is O=S1(=O)C[C@@H]2S/C(=N\Cc3c(Cl)cccc3Cl)N[C@@H]2C1.
What is the InChIKey of (3aR,6aR)-N-[(2,6-dichlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-imine?
The InChIKey is ABQCJMVZLIUCLR-MNOVXSKESA-N. The full InChI is InChI=1S/C12H12Cl2N2O2S2/c13-8-2-1-3-9(14)7(8)4-15-12-16-10-5-20(17,18)6-11(10)19-12/h1-3,10-11H,4-6H2,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of (3aR,6aR)-N-[(2,6-dichlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-imine?
(3aR,6aR)-N-[(2,6-dichlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-imine has a molecular weight of 351.28 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-[(2,6-dichlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]thiazol-2-imine is sourced from PubChem (CID 137263270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).