(5-iodo-4-methyl-1,3-thiazol-2-yl) N-tert-butylcarbamate

C9H13IN2O2S — CID 174619015

IUPAC(5-iodo-4-methyl-1,3-thiazol-2-yl) N-tert-butylcarbamate
SMILESCc1nc(OC(=O)NC(C)(C)C)sc1I
InChIInChI=1S/C9H13IN2O2S/c1-5-6(10)15-8(11-5)14-7(13)12-9(2,3)4/h1-4H3,(H,12,13)
InChIKeyGRRMNNREQUDABV-UHFFFAOYSA-N
MW340.19 g/mol
LogP2.94
Rot. Bonds1

About (5-iodo-4-methyl-1,3-thiazol-2-yl) N-tert-butylcarbamate

(5-iodo-4-methyl-1,3-thiazol-2-yl) N-tert-butylcarbamate (PubChem CID 174619015) has the molecular formula C9H13IN2O2S and a molecular weight of 340.19 g/mol. Its IUPAC name is (5-iodo-4-methyl-1,3-thiazol-2-yl) N-tert-butylcarbamate.

Molecular Properties

Compound Name(5-iodo-4-methyl-1,3-thiazol-2-yl) N-tert-butylcarbamate
PubChem CID174619015
Molecular FormulaC9H13IN2O2S
Molecular Weight340.19 g/mol
Exact Mass339.97
IUPAC Name(5-iodo-4-methyl-1,3-thiazol-2-yl) N-tert-butylcarbamate
SMILESCc1nc(OC(=O)NC(C)(C)C)sc1I
InChIInChI=1S/C9H13IN2O2S/c1-5-6(10)15-8(11-5)14-7(13)12-9(2,3)4/h1-4H3,(H,12,13)
InChIKeyGRRMNNREQUDABV-UHFFFAOYSA-N
XLogP2.94
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-iodo-4-methyl-1,3-thiazol-2-yl) N-tert-butylcarbamate?
The IUPAC name of (5-iodo-4-methyl-1,3-thiazol-2-yl) N-tert-butylcarbamate (CID 174619015) is (5-iodo-4-methyl-1,3-thiazol-2-yl) N-tert-butylcarbamate.
What is the SMILES notation for (5-iodo-4-methyl-1,3-thiazol-2-yl) N-tert-butylcarbamate?
The canonical SMILES for (5-iodo-4-methyl-1,3-thiazol-2-yl) N-tert-butylcarbamate is Cc1nc(OC(=O)NC(C)(C)C)sc1I.
What is the InChIKey of (5-iodo-4-methyl-1,3-thiazol-2-yl) N-tert-butylcarbamate?
The InChIKey is GRRMNNREQUDABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O2S/c1-5-6(10)15-8(11-5)14-7(13)12-9(2,3)4/h1-4H3,(H,12,13).
What are the key properties of (5-iodo-4-methyl-1,3-thiazol-2-yl) N-tert-butylcarbamate?
(5-iodo-4-methyl-1,3-thiazol-2-yl) N-tert-butylcarbamate has a molecular weight of 340.19 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodo-4-methyl-1,3-thiazol-2-yl) N-tert-butylcarbamate is sourced from PubChem (CID 174619015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).