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

C14H17N3O4S2 — CID 40899824

IUPAC(3aS,6aR)-3-[(Z)-(2,5-dimethoxyphenyl)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\c1cc(OC)ccc1OC
InChIInChI=1S/C14H17N3O4S2/c1-20-10-3-4-12(21-2)9(5-10)6-16-17-11-7-23(18,19)8-13(11)22-14(17)15/h3-6,11,13,15H,7-8H2,1-2H3/b15-14-,16-6-/t11-,13-/m0/s1
InChIKeyAGBSZHZCXGCLJD-PPMXHSTASA-N
MW355.44 g/mol
LogP1.19
Rot. Bonds4

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

(3aS,6aR)-3-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine (PubChem CID 40899824) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3aS,6aR)-3-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine.

Molecular Properties

Compound Name(3aS,6aR)-3-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
PubChem CID40899824
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC Name(3aS,6aR)-3-[(Z)-(2,5-dimethoxyphenyl)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\c1cc(OC)ccc1OC
InChIInChI=1S/C14H17N3O4S2/c1-20-10-3-4-12(21-2)9(5-10)6-16-17-11-7-23(18,19)8-13(11)22-14(17)15/h3-6,11,13,15H,7-8H2,1-2H3/b15-14-,16-6-/t11-,13-/m0/s1
InChIKeyAGBSZHZCXGCLJD-PPMXHSTASA-N
XLogP1.19
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
The IUPAC name of (3aS,6aR)-3-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine (CID 40899824) is (3aS,6aR)-3-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine.
What is the SMILES notation for (3aS,6aR)-3-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
The canonical SMILES for (3aS,6aR)-3-[(Z)-(2,5-dimethoxyphenyl)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\c1cc(OC)ccc1OC.
What is the InChIKey of (3aS,6aR)-3-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
The InChIKey is AGBSZHZCXGCLJD-PPMXHSTASA-N. The full InChI is InChI=1S/C14H17N3O4S2/c1-20-10-3-4-12(21-2)9(5-10)6-16-17-11-7-23(18,19)8-13(11)22-14(17)15/h3-6,11,13,15H,7-8H2,1-2H3/b15-14-,16-6-/t11-,13-/m0/s1.
What are the key properties of (3aS,6aR)-3-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
(3aS,6aR)-3-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine has a molecular weight of 355.44 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine is sourced from PubChem (CID 40899824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).