methyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate

C7H9IN2O2S — CID 14962251

IUPACmethyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(CCI)cs1
InChIInChI=1S/C7H9IN2O2S/c1-12-7(11)10-6-9-5(2-3-8)4-13-6/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyVMMBSDTZHKIBEY-UHFFFAOYSA-N
MW312.13 g/mol
LogP2.30
Rot. Bonds3

About methyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate

methyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 14962251) has the molecular formula C7H9IN2O2S and a molecular weight of 312.13 g/mol. Its IUPAC name is methyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate
PubChem CID14962251
Molecular FormulaC7H9IN2O2S
Molecular Weight312.13 g/mol
Exact Mass311.94
IUPAC Namemethyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(CCI)cs1
InChIInChI=1S/C7H9IN2O2S/c1-12-7(11)10-6-9-5(2-3-8)4-13-6/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyVMMBSDTZHKIBEY-UHFFFAOYSA-N
XLogP2.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate (CID 14962251) is methyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1nc(CCI)cs1.
What is the InChIKey of methyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is VMMBSDTZHKIBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O2S/c1-12-7(11)10-6-9-5(2-3-8)4-13-6/h4H,2-3H2,1H3,(H,9,10,11).
What are the key properties of methyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate?
methyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 312.13 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(2-iodoethyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 14962251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).