5-tert-butyl-2-iodo-4H-pyrrolo[3,4-d][1,3]thiazol-6-one

C9H11IN2OS — CID 133063272

IUPAC5-tert-butyl-2-iodo-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
SMILESCC(C)(C)N1Cc2nc(I)sc2C1=O
InChIInChI=1S/C9H11IN2OS/c1-9(2,3)12-4-5-6(7(12)13)14-8(10)11-5/h4H2,1-3H3
InChIKeyPBDFFYDMWIQJSC-UHFFFAOYSA-N
MW322.17 g/mol
LogP2.50
Rot. Bonds

About 5-tert-butyl-2-iodo-4H-pyrrolo[3,4-d][1,3]thiazol-6-one

5-tert-butyl-2-iodo-4H-pyrrolo[3,4-d][1,3]thiazol-6-one (PubChem CID 133063272) has the molecular formula C9H11IN2OS and a molecular weight of 322.17 g/mol. Its IUPAC name is 5-tert-butyl-2-iodo-4H-pyrrolo[3,4-d][1,3]thiazol-6-one.

Molecular Properties

Compound Name5-tert-butyl-2-iodo-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
PubChem CID133063272
Molecular FormulaC9H11IN2OS
Molecular Weight322.17 g/mol
Exact Mass321.96
IUPAC Name5-tert-butyl-2-iodo-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
SMILESCC(C)(C)N1Cc2nc(I)sc2C1=O
InChIInChI=1S/C9H11IN2OS/c1-9(2,3)12-4-5-6(7(12)13)14-8(10)11-5/h4H2,1-3H3
InChIKeyPBDFFYDMWIQJSC-UHFFFAOYSA-N
XLogP2.50
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-iodo-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?
The IUPAC name of 5-tert-butyl-2-iodo-4H-pyrrolo[3,4-d][1,3]thiazol-6-one (CID 133063272) is 5-tert-butyl-2-iodo-4H-pyrrolo[3,4-d][1,3]thiazol-6-one.
What is the SMILES notation for 5-tert-butyl-2-iodo-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?
The canonical SMILES for 5-tert-butyl-2-iodo-4H-pyrrolo[3,4-d][1,3]thiazol-6-one is CC(C)(C)N1Cc2nc(I)sc2C1=O.
What is the InChIKey of 5-tert-butyl-2-iodo-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?
The InChIKey is PBDFFYDMWIQJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2OS/c1-9(2,3)12-4-5-6(7(12)13)14-8(10)11-5/h4H2,1-3H3.
What are the key properties of 5-tert-butyl-2-iodo-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?
5-tert-butyl-2-iodo-4H-pyrrolo[3,4-d][1,3]thiazol-6-one has a molecular weight of 322.17 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-iodo-4H-pyrrolo[3,4-d][1,3]thiazol-6-one is sourced from PubChem (CID 133063272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).