2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid

C11H15NO5S2 — CID 171875969

IUPAC2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCC(=O)SCCC(O)C(O)c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C11H15NO5S2/c1-5-9(11(16)17)19-10(12-5)8(15)7(14)3-4-18-6(2)13/h7-8,14-15H,3-4H2,1-2H3,(H,16,17)
InChIKeyDZOVCSDGKPJZGP-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.21
Rot. Bonds6

About 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 171875969) has the molecular formula C11H15NO5S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID171875969
Molecular FormulaC11H15NO5S2
Molecular Weight305.38 g/mol
Exact Mass305.04
IUPAC Name2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCC(=O)SCCC(O)C(O)c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C11H15NO5S2/c1-5-9(11(16)17)19-10(12-5)8(15)7(14)3-4-18-6(2)13/h7-8,14-15H,3-4H2,1-2H3,(H,16,17)
InChIKeyDZOVCSDGKPJZGP-UHFFFAOYSA-N
XLogP1.21
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 171893885
S-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875326
2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 170832200
S-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate
CID 171875541
S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
CID 171875724
2-[1-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82024576
2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 169457268
S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876112
S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875687
S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate
CID 171875512
S-[4-(3-amino-5-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875558
S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875544

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 171875969) is 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid is CC(=O)SCCC(O)C(O)c1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is DZOVCSDGKPJZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S2/c1-5-9(11(16)17)19-10(12-5)8(15)7(14)3-4-18-6(2)13/h7-8,14-15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 171875969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).