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

C20H29N3O3S2 — CID 137078103

IUPAC4-[[(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
SMILES[H]/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1N=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H29N3O3S2/c1-19(2,3)13-7-12(8-14(17(13)24)20(4,5)6)9-22-23-15-10-28(25,26)11-16(15)27-18(23)21/h7-9,15-16,21,24H,10-11H2,1-6H3/b21-18-,22-9?/t15-,16+/m0/s1
InChIKeyUHZLZTIVWTXICI-LKSFBGGCSA-N
MW423.60 g/mol
LogP3.47
Rot. Bonds2

About 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

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 (PubChem CID 137078103) has the molecular formula C20H29N3O3S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID137078103
Molecular FormulaC20H29N3O3S2
Molecular Weight423.60 g/mol
Exact Mass423.17
IUPAC Name4-[[(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
SMILES[H]/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1N=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H29N3O3S2/c1-19(2,3)13-7-12(8-14(17(13)24)20(4,5)6)9-22-23-15-10-28(25,26)11-16(15)27-18(23)21/h7-9,15-16,21,24H,10-11H2,1-6H3/b21-18-,22-9?/t15-,16+/m0/s1
InChIKeyUHZLZTIVWTXICI-LKSFBGGCSA-N
XLogP3.47
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
5,5-dioxo-3-(pyridin-3-ylmethylideneamino)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 71829880
3-[(2,4-dichlorophenyl)methylideneamino]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 71829878
(3aR,6aS)-2-imino-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-amine
CID 11879062
(3aS,6aR)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 9122940
(3aR,6aR)-3-(2,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 11909476
2,6-ditert-butyl-4-[(Z)-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135909999
(3aS,6aS)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7720406
(3aR,6aR)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
CID 173262665
(3aS,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 98446778
3-(3,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
CID 52994898
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1N=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is UHZLZTIVWTXICI-LKSFBGGCSA-N. The full InChI is InChI=1S/C20H29N3O3S2/c1-19(2,3)13-7-12(8-14(17(13)24)20(4,5)6)9-22-23-15-10-28(25,26)11-16(15)27-18(23)21/h7-9,15-16,21,24H,10-11H2,1-6H3/b21-18-,22-9?/t15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 423.60 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137078103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).