tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate

C12H20N2O4S2 — CID 171875046

IUPACtert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(O)C(O)CCS)s1
InChIInChI=1S/C12H20N2O4S2/c1-12(2,3)18-11(17)14-10-13-6-8(20-10)9(16)7(15)4-5-19/h6-7,9,15-16,19H,4-5H2,1-3H3,(H,13,14,17)
InChIKeyBFLAOFQRBINBKL-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.20
Rot. Bonds5

About tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 171875046) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate
PubChem CID171875046
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Nametert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(O)C(O)CCS)s1
InChIInChI=1S/C12H20N2O4S2/c1-12(2,3)18-11(17)14-10-13-6-8(20-10)9(16)7(15)4-5-19/h6-7,9,15-16,19H,4-5H2,1-3H3,(H,13,14,17)
InChIKeyBFLAOFQRBINBKL-UHFFFAOYSA-N
XLogP2.20
TPSA91.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate
CID 171860936
ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate
CID 171898336
tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate
CID 139522190
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid
CID 22036048
tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate
CID 45117870
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]acetate
CID 22349665
tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate
CID 118106608
tert-butyl N-[5-(2-carbamoylphenyl)-1,3-thiazol-2-yl]carbamate
CID 87282091
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate
CID 53419366
3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid
CID 86760124
ethyl 2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]propanoate
CID 178130924
tert-butyl N-[3-(2-acetamido-1,3-thiazol-5-yl)butyl]-N-methylcarbamate
CID 142440517

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate (CID 171875046) is tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(O)C(O)CCS)s1.
What is the InChIKey of tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is BFLAOFQRBINBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-12(2,3)18-11(17)14-10-13-6-8(20-10)9(16)7(15)4-5-19/h6-7,9,15-16,19H,4-5H2,1-3H3,(H,13,14,17).
What are the key properties of tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 320.44 g/mol, XLogP of 2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 171875046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).