(3aR,6aS)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine

C12H11Cl2N3O2S2 — CID 124576890

IUPAC(3aR,6aS)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
SMILES[H]/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C12H11Cl2N3O2S2/c13-8-2-1-3-9(14)7(8)4-16-17-10-5-21(18,19)6-11(10)20-12(17)15/h1-4,10-11,15H,5-6H2/b15-12-,16-4-/t10-,11-/m1/s1
InChIKeyLORUPXIIOJNQSW-URQDKQRRSA-N
MW364.28 g/mol
LogP2.48
Rot. Bonds2

About (3aR,6aS)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine

(3aR,6aS)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine (PubChem CID 124576890) has the molecular formula C12H11Cl2N3O2S2 and a molecular weight of 364.28 g/mol. Its IUPAC name is (3aR,6aS)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine.

Molecular Properties

Compound Name(3aR,6aS)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
PubChem CID124576890
Molecular FormulaC12H11Cl2N3O2S2
Molecular Weight364.28 g/mol
Exact Mass362.97
IUPAC Name(3aR,6aS)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
SMILES[H]/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C12H11Cl2N3O2S2/c13-8-2-1-3-9(14)7(8)4-16-17-10-5-21(18,19)6-11(10)20-12(17)15/h1-4,10-11,15H,5-6H2/b15-12-,16-4-/t10-,11-/m1/s1
InChIKeyLORUPXIIOJNQSW-URQDKQRRSA-N
XLogP2.48
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 71829878
5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 71829880
(3aR,6aS)-5,5-dioxo-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 124577686
4-[[(3aS,6aS)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]iminomethyl]-2,6-ditert-butylphenol
CID 137078103
(3aR,6aS)-3-[(2-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 124577268
(3aS,6aS)-3-(3,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7537578
(3aS,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7138688
(3aR,6aR)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 41064557
(3aR,6aS)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-amine
CID 11879062
3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 5004802
(3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 99643662
(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7584214

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
The IUPAC name of (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) is (3aR,6aS)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine.
What is the SMILES notation for (3aR,6aS)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
The canonical SMILES for (3aR,6aS)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine is [H]/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C\c1c(Cl)cccc1Cl.
What is the InChIKey of (3aR,6aS)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
The InChIKey is LORUPXIIOJNQSW-URQDKQRRSA-N. The full InChI is InChI=1S/C12H11Cl2N3O2S2/c13-8-2-1-3-9(14)7(8)4-16-17-10-5-21(18,19)6-11(10)20-12(17)15/h1-4,10-11,15H,5-6H2/b15-12-,16-4-/t10-,11-/m1/s1.
What are the key properties of (3aR,6aS)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
(3aR,6aS)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine has a molecular weight of 364.28 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine is sourced from PubChem (CID 124576890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).