methyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane

C13H19N5O6S3 — CID 167590487

IUPACmethyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane
SMILESCOC(=O)c1cn([C@@H](C)C(=O)NS(=O)(=O)c2ncc(C(C)(C)O)s2)nn1.S
InChIInChI=1S/C13H17N5O6S2.H2S/c1-7(18-6-8(15-17-18)11(20)24-4)10(19)16-26(22,23)12-14-5-9(25-12)13(2,3)21;/h5-7,21H,1-4H3,(H,16,19);1H2/t7-;/m0./s1
InChIKeyIJGRCRWJWOAFDG-FJXQXJEOSA-N
MW437.53 g/mol
LogP-0.07
Rot. Bonds6

About methyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane

methyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane (PubChem CID 167590487) has the molecular formula C13H19N5O6S3 and a molecular weight of 437.53 g/mol. Its IUPAC name is methyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane.

Molecular Properties

Compound Namemethyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane
PubChem CID167590487
Molecular FormulaC13H19N5O6S3
Molecular Weight437.53 g/mol
Exact Mass437.05
IUPAC Namemethyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane
SMILESCOC(=O)c1cn([C@@H](C)C(=O)NS(=O)(=O)c2ncc(C(C)(C)O)s2)nn1.S
InChIInChI=1S/C13H17N5O6S2.H2S/c1-7(18-6-8(15-17-18)11(20)24-4)10(19)16-26(22,23)12-14-5-9(25-12)13(2,3)21;/h5-7,21H,1-4H3,(H,16,19);1H2/t7-;/m0./s1
InChIKeyIJGRCRWJWOAFDG-FJXQXJEOSA-N
XLogP-0.07
TPSA153.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane with MolForge

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Related Compounds

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methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate
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methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate
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1-[1-(tert-butylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
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methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
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ethyl 1,3-thiazole-5-carboxylate;5-(2-methoxypropan-2-yl)-1,3-thiazole;5-(2-methoxypropan-2-yl)-1,3-thiazole-2-sulfonamide;2-(1,3-thiazol-5-yl)propan-2-ol
CID 167579789
1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethoxy)-2-methyl-6-propan-2-ylphenyl]urea
CID 146515065

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane?
The IUPAC name of methyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane (CID 167590487) is methyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane.
What is the SMILES notation for methyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane?
The canonical SMILES for methyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane is COC(=O)c1cn([C@@H](C)C(=O)NS(=O)(=O)c2ncc(C(C)(C)O)s2)nn1.S.
What is the InChIKey of methyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane?
The InChIKey is IJGRCRWJWOAFDG-FJXQXJEOSA-N. The full InChI is InChI=1S/C13H17N5O6S2.H2S/c1-7(18-6-8(15-17-18)11(20)24-4)10(19)16-26(22,23)12-14-5-9(25-12)13(2,3)21;/h5-7,21H,1-4H3,(H,16,19);1H2/t7-;/m0./s1.
What are the key properties of methyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane?
methyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane has a molecular weight of 437.53 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonylamino]-1-oxopropan-2-yl]triazole-4-carboxylate;sulfane is sourced from PubChem (CID 167590487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).