tert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C18H23BrN2O4S — CID 171618455

IUPACtert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2cc(CBr)ccc2s1
InChIInChI=1S/C18H23BrN2O4S/c1-17(2,3)24-15(22)21(16(23)25-18(4,5)6)14-20-12-9-11(10-19)7-8-13(12)26-14/h7-9H,10H2,1-6H3
InChIKeyNCZTVXPOPGZPBI-UHFFFAOYSA-N
MW443.36 g/mol
LogP5.87
Rot. Bonds2

About tert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 171618455) has the molecular formula C18H23BrN2O4S and a molecular weight of 443.36 g/mol. Its IUPAC name is tert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID171618455
Molecular FormulaC18H23BrN2O4S
Molecular Weight443.36 g/mol
Exact Mass442.06
IUPAC Nametert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2cc(CBr)ccc2s1
InChIInChI=1S/C18H23BrN2O4S/c1-17(2,3)24-15(22)21(16(23)25-18(4,5)6)14-20-12-9-11(10-19)7-8-13(12)26-14/h7-9H,10H2,1-6H3
InChIKeyNCZTVXPOPGZPBI-UHFFFAOYSA-N
XLogP5.87
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid
CID 83897148
CID 145175450
CID 145175450
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid
CID 169102531
2-[2-[(5-chloro-1,3-benzothiazol-2-yl)-sulfinoamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 68526199
tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 135169140
1-(2-tert-butyl-1,3-benzothiazol-5-yl)propan-2-one
CID 117371683
tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
CID 135336645
4-[[(5-bromo-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 138606997
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067
tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate
CID 22102062
tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454
methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 131722439

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 171618455) is tert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2cc(CBr)ccc2s1.
What is the InChIKey of tert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is NCZTVXPOPGZPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4S/c1-17(2,3)24-15(22)21(16(23)25-18(4,5)6)14-20-12-9-11(10-19)7-8-13(12)26-14/h7-9H,10H2,1-6H3.
What are the key properties of tert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 443.36 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 171618455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).