tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C14H21IN2O4S — CID 163292177

IUPACtert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)sc1I
InChIInChI=1S/C14H21IN2O4S/c1-8-9(15)22-10(16-8)17(11(18)20-13(2,3)4)12(19)21-14(5,6)7/h1-7H3
InChIKeyQPHHQCKEKPYLLD-UHFFFAOYSA-N
MW440.30 g/mol
LogP4.73
Rot. Bonds1

About tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 163292177) has the molecular formula C14H21IN2O4S and a molecular weight of 440.30 g/mol. Its IUPAC name is tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID163292177
Molecular FormulaC14H21IN2O4S
Molecular Weight440.30 g/mol
Exact Mass440.03
IUPAC Nametert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)sc1I
InChIInChI=1S/C14H21IN2O4S/c1-8-9(15)22-10(16-8)17(11(18)20-13(2,3)4)12(19)21-14(5,6)7/h1-7H3
InChIKeyQPHHQCKEKPYLLD-UHFFFAOYSA-N
XLogP4.73
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 165921596
CID 165921596
CID 59375152
CID 59375152
CID 86630949
CID 86630949
CID 90176956
CID 90176956
CID 129973622
CID 129973622
CID 139270918
CID 139270918
CID 157201115
CID 157201115
CID 169228382
CID 169228382
CID 170138341
CID 170138341

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 163292177) is tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)sc1I.
What is the InChIKey of tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is QPHHQCKEKPYLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2O4S/c1-8-9(15)22-10(16-8)17(11(18)20-13(2,3)4)12(19)21-14(5,6)7/h1-7H3.
What are the key properties of tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 440.30 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-iodo-4-methyl-1,3-thiazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 163292177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).