[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate

C17H26BrN3O6S2 — CID 178176964

IUPAC[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate
SMILESCC(=O)OC[C@@H](NC(=O)OC(C)(C)C)[C@@H](c1nc(Br)cs1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C17H26BrN3O6S2/c1-11(22)26-9-12(19-16(23)27-17(2,3)4)14(15-20-13(18)10-28-15)21-5-7-29(24,25)8-6-21/h10,12,14H,5-9H2,1-4H3,(H,19,23)/t12-,14+/m1/s1
InChIKeyJXVVLXZYKIGCBQ-OCCSQVGLSA-N
MW512.45 g/mol
LogP2.13
Rot. Bonds6

About [(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate

[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate (PubChem CID 178176964) has the molecular formula C17H26BrN3O6S2 and a molecular weight of 512.45 g/mol. Its IUPAC name is [(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate
PubChem CID178176964
Molecular FormulaC17H26BrN3O6S2
Molecular Weight512.45 g/mol
Exact Mass511.04
IUPAC Name[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate
SMILESCC(=O)OC[C@@H](NC(=O)OC(C)(C)C)[C@@H](c1nc(Br)cs1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C17H26BrN3O6S2/c1-11(22)26-9-12(19-16(23)27-17(2,3)4)14(15-20-13(18)10-28-15)21-5-7-29(24,25)8-6-21/h10,12,14H,5-9H2,1-4H3,(H,19,23)/t12-,14+/m1/s1
InChIKeyJXVVLXZYKIGCBQ-OCCSQVGLSA-N
XLogP2.13
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate with MolForge

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Related Compounds

ethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162764249
[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-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate
CID 166108068
ethane;2-[1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 142543096
2-[1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylic acid;ethane
CID 145146468
tert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate
CID 175303970
tert-butyl N-[8-(4-bromo-1,3-thiazole-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 165141460
methyl (4S)-2-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylate
CID 178173083
[2-[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-1,3-thiazol-4-yl]methyl acetate
CID 122521411
2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 138455984
methyl (2R,3R)-4-acetyloxy-2-[acetyloxy(benzyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 10575007
tert-butyl N-[(1R)-1-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]ethyl]carbamate
CID 99839688

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate?
The IUPAC name of [(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate (CID 178176964) is [(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate.
What is the SMILES notation for [(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate?
The canonical SMILES for [(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate is CC(=O)OC[C@@H](NC(=O)OC(C)(C)C)[C@@H](c1nc(Br)cs1)N1CCS(=O)(=O)CC1.
What is the InChIKey of [(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate?
The InChIKey is JXVVLXZYKIGCBQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H26BrN3O6S2/c1-11(22)26-9-12(19-16(23)27-17(2,3)4)14(15-20-13(18)10-28-15)21-5-7-29(24,25)8-6-21/h10,12,14H,5-9H2,1-4H3,(H,19,23)/t12-,14+/m1/s1.
What are the key properties of [(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate?
[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate has a molecular weight of 512.45 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate is sourced from PubChem (CID 178176964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).