(3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-one

C12H13NO4S2 — CID 11923600

IUPAC(3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-one
SMILESCOc1ccc(N2C(=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C12H13NO4S2/c1-17-9-4-2-8(3-5-9)13-10-6-19(15,16)7-11(10)18-12(13)14/h2-5,10-11H,6-7H2,1H3/t10-,11+/m0/s1
InChIKeyUVCDNOHEEXJZGA-WDEREUQCSA-N
MW299.37 g/mol
LogP1.53
Rot. Bonds2

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

(3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-one (PubChem CID 11923600) has the molecular formula C12H13NO4S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-one.

Molecular Properties

Compound Name(3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-one
PubChem CID11923600
Molecular FormulaC12H13NO4S2
Molecular Weight299.37 g/mol
Exact Mass299.03
IUPAC Name(3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-one
SMILESCOc1ccc(N2C(=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C12H13NO4S2/c1-17-9-4-2-8(3-5-9)13-10-6-19(15,16)7-11(10)18-12(13)14/h2-5,10-11H,6-7H2,1H3/t10-,11+/m0/s1
InChIKeyUVCDNOHEEXJZGA-WDEREUQCSA-N
XLogP1.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-one?
The IUPAC name of (3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-one (CID 11923600) is (3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-one.
What is the SMILES notation for (3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-one?
The canonical SMILES for (3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-one is COc1ccc(N2C(=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1.
What is the InChIKey of (3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-one?
The InChIKey is UVCDNOHEEXJZGA-WDEREUQCSA-N. The full InChI is InChI=1S/C12H13NO4S2/c1-17-9-4-2-8(3-5-9)13-10-6-19(15,16)7-11(10)18-12(13)14/h2-5,10-11H,6-7H2,1H3/t10-,11+/m0/s1.
What are the key properties of (3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-one?
(3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-one has a molecular weight of 299.37 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-one is sourced from PubChem (CID 11923600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).