1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone

C9H13NO5S — CID 15469037

IUPAC1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone
SMILESCC(=O)c1ncc([C@@H](O)[C@@H](O)[C@H](O)CO)s1
InChIInChI=1S/C9H13NO5S/c1-4(12)9-10-2-6(16-9)8(15)7(14)5(13)3-11/h2,5,7-8,11,13-15H,3H2,1H3/t5-,7+,8-/m1/s1
InChIKeyDDYLLKRDNVSZQV-MHSYXAOVSA-N
MW247.27 g/mol
LogP-0.91
Rot. Bonds5

About 1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone

1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone (PubChem CID 15469037) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone
PubChem CID15469037
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone
SMILESCC(=O)c1ncc([C@@H](O)[C@@H](O)[C@H](O)CO)s1
InChIInChI=1S/C9H13NO5S/c1-4(12)9-10-2-6(16-9)8(15)7(14)5(13)3-11/h2,5,7-8,11,13-15H,3H2,1H3/t5-,7+,8-/m1/s1
InChIKeyDDYLLKRDNVSZQV-MHSYXAOVSA-N
XLogP-0.91
TPSA110.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone with MolForge

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Related Compounds

1-[5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone
CID 10633205
1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone
CID 10751916
1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
CID 11956719
1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone
CID 89328515
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone
CID 12920809
(1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
CID 18712850
N-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide
CID 135950192
1-[5-(dimethylamino)-1,3-thiazol-2-yl]ethanone
CID 45086499
5-butan-2-yl-1,3-thiazole-2-carboxylic acid
CID 142861315
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
(3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one
CID 11077495

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone (CID 15469037) is 1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone is CC(=O)c1ncc([C@@H](O)[C@@H](O)[C@H](O)CO)s1.
What is the InChIKey of 1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone?
The InChIKey is DDYLLKRDNVSZQV-MHSYXAOVSA-N. The full InChI is InChI=1S/C9H13NO5S/c1-4(12)9-10-2-6(16-9)8(15)7(14)5(13)3-11/h2,5,7-8,11,13-15H,3H2,1H3/t5-,7+,8-/m1/s1.
What are the key properties of 1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone?
1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone has a molecular weight of 247.27 g/mol, XLogP of -0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 15469037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).