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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Related Compounds

2-ethyl-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 49506769
2,4-dimethyl-N,N-dipropyl-1,3-thiazole-5-carboxamide
CID 51075868
N,N-diethyl-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 53515229
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(4-methyl-2-propyl-1,3-thiazol-5-yl)methanone
CID 124611583
2,5-Dimethyl-4-(pyrrolidine-1-carbonyl)-1,3-thiazole
CID 84589611
[4-Methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 110676613
2,4-dimethyl-N-(5-oxopyrrolidin-3-yl)thiazole-5-carboxamide
CID 71789101
5-Tert-butyl-2-methylpyrrolo[3,4-d][1,3]thiazole-4,6-dione
CID 15672433
N-tert-Butyl-2-methoxythiazole-4,5-dicarboximide
CID 15672436
2-Bromo-4H-pyrrolo[3,4-d]thiazol-6(5H)-one
CID 52988179
(2,4-Dimethyl-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 57781884
N,N,2,4-tetramethyl-1,3-thiazole-5-carboxamide
CID 60641832

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).