(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

C15H19N3O5S2 — CID 124577686

IUPAC(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
SMILES[H]/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C\c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H19N3O5S2/c1-21-11-4-9(5-12(22-2)14(11)23-3)6-17-18-10-7-25(19,20)8-13(10)24-15(18)16/h4-6,10,13,16H,7-8H2,1-3H3/b16-15-,17-6-/t10-,13-/m1/s1
InChIKeyXYCYBOAJJBDBHG-WFWKOGOXSA-N
MW385.47 g/mol
LogP1.20
Rot. Bonds5

About (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

(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 (PubChem CID 124577686) has the molecular formula C15H19N3O5S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124577686
Molecular FormulaC15H19N3O5S2
Molecular Weight385.47 g/mol
Exact Mass385.08
IUPAC Name(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
SMILES[H]/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C\c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H19N3O5S2/c1-21-11-4-9(5-12(22-2)14(11)23-3)6-17-18-10-7-25(19,20)8-13(10)24-15(18)16/h4-6,10,13,16H,7-8H2,1-3H3/b16-15-,17-6-/t10-,13-/m1/s1
InChIKeyXYCYBOAJJBDBHG-WFWKOGOXSA-N
XLogP1.20
TPSA101.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C\c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is XYCYBOAJJBDBHG-WFWKOGOXSA-N. The full InChI is InChI=1S/C15H19N3O5S2/c1-21-11-4-9(5-12(22-2)14(11)23-3)6-17-18-10-7-25(19,20)8-13(10)24-15(18)16/h4-6,10,13,16H,7-8H2,1-3H3/b16-15-,17-6-/t10-,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 385.47 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124577686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).