tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride

C14H23Cl2N2O2S- — CID 22829472

IUPACtert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nc(CCl)cs1.[Cl-]
InChIInChI=1S/C14H23ClN2O2S.ClH/c1-6-9(2)11(12-16-10(7-15)8-20-12)17-13(18)19-14(3,4)5;/h8-9,11H,6-7H2,1-5H3,(H,17,18);1H/p-1/t9-,11-;/m0./s1
InChIKeyIRFQNDBISNEJAQ-ROLPUNSJSA-M
MW354.32 g/mol
LogP1.50
Rot. Bonds5

About tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride

tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride (PubChem CID 22829472) has the molecular formula C14H23Cl2N2O2S- and a molecular weight of 354.32 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride
PubChem CID22829472
Molecular FormulaC14H23Cl2N2O2S-
Molecular Weight354.32 g/mol
Exact Mass353.09
IUPAC Nametert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nc(CCl)cs1.[Cl-]
InChIInChI=1S/C14H23ClN2O2S.ClH/c1-6-9(2)11(12-16-10(7-15)8-20-12)17-13(18)19-14(3,4)5;/h8-9,11H,6-7H2,1-5H3,(H,17,18);1H/p-1/t9-,11-;/m0./s1
InChIKeyIRFQNDBISNEJAQ-ROLPUNSJSA-M
XLogP1.50
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride
CID 23327115
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-propan-2-yl-1,3-thiazol-4-yl)butanoic acid
CID 174645476
methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70088202
ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
CID 16720791
methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
CID 54275115
ethyl 2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
CID 16719992
ethyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
CID 16720113
[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazol-4-yl]methyl acetate
CID 122521409
tert-butyl N-[1-(1,3-thiazol-2-yl)propyl]carbamate
CID 64688740
tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate
CID 111886249
methyl N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate
CID 110728086
tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[(2,4-dimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate
CID 90656752

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride?
The IUPAC name of tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride (CID 22829472) is tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride.
What is the SMILES notation for tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride?
The canonical SMILES for tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nc(CCl)cs1.[Cl-].
What is the InChIKey of tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride?
The InChIKey is IRFQNDBISNEJAQ-ROLPUNSJSA-M. The full InChI is InChI=1S/C14H23ClN2O2S.ClH/c1-6-9(2)11(12-16-10(7-15)8-20-12)17-13(18)19-14(3,4)5;/h8-9,11H,6-7H2,1-5H3,(H,17,18);1H/p-1/t9-,11-;/m0./s1.
What are the key properties of tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride?
tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride has a molecular weight of 354.32 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride is sourced from PubChem (CID 22829472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).