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

C13H15N3O3S2 — CID 40917341

IUPAC(3aS,6aR)-3-[(Z)-(4-methoxyphenyl)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\c1ccc(OC)cc1
InChIInChI=1S/C13H15N3O3S2/c1-19-10-4-2-9(3-5-10)6-15-16-11-7-21(17,18)8-12(11)20-13(16)14/h2-6,11-12,14H,7-8H2,1H3/b14-13-,15-6-/t11-,12-/m0/s1
InChIKeyXSTIQXRQIZOORZ-ICQKMILASA-N
MW325.42 g/mol
LogP1.18
Rot. Bonds3

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

(3aS,6aR)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine (PubChem CID 40917341) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is (3aS,6aR)-3-[(Z)-(4-methoxyphenyl)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)-(4-methoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
PubChem CID40917341
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name(3aS,6aR)-3-[(Z)-(4-methoxyphenyl)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\c1ccc(OC)cc1
InChIInChI=1S/C13H15N3O3S2/c1-19-10-4-2-9(3-5-10)6-15-16-11-7-21(17,18)8-12(11)20-13(16)14/h2-6,11-12,14H,7-8H2,1H3/b14-13-,15-6-/t11-,12-/m0/s1
InChIKeyXSTIQXRQIZOORZ-ICQKMILASA-N
XLogP1.18
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-5,5-dioxo-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 (3aS,6aR)-3-[(Z)-(4-methoxyphenyl)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)-(4-methoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine (CID 40917341) is (3aS,6aR)-3-[(Z)-(4-methoxyphenyl)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)-(4-methoxyphenyl)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)-(4-methoxyphenyl)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\c1ccc(OC)cc1.
What is the InChIKey of (3aS,6aR)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
The InChIKey is XSTIQXRQIZOORZ-ICQKMILASA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-19-10-4-2-9(3-5-10)6-15-16-11-7-21(17,18)8-12(11)20-13(16)14/h2-6,11-12,14H,7-8H2,1H3/b14-13-,15-6-/t11-,12-/m0/s1.
What are the key properties of (3aS,6aR)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
(3aS,6aR)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine has a molecular weight of 325.42 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine is sourced from PubChem (CID 40917341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).