4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate

C10H12NO5S2- — CID 171875645

IUPAC4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate
SMILESCC(=O)SCCC(O)C(O)c1csc(C(=O)[O-])n1
InChIInChI=1S/C10H13NO5S2/c1-5(12)17-3-2-7(13)8(14)6-4-18-9(11-6)10(15)16/h4,7-8,13-14H,2-3H2,1H3,(H,15,16)/p-1
InChIKeyDQXSNZBHDNOBPO-UHFFFAOYSA-M
MW290.34 g/mol
LogP-0.43
Rot. Bonds6

About 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate

4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate (PubChem CID 171875645) has the molecular formula C10H12NO5S2- and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Name4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate
PubChem CID171875645
Molecular FormulaC10H12NO5S2-
Molecular Weight290.34 g/mol
Exact Mass290.02
IUPAC Name4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate
SMILESCC(=O)SCCC(O)C(O)c1csc(C(=O)[O-])n1
InChIInChI=1S/C10H13NO5S2/c1-5(12)17-3-2-7(13)8(14)6-4-18-9(11-6)10(15)16/h4,7-8,13-14H,2-3H2,1H3,(H,15,16)/p-1
InChIKeyDQXSNZBHDNOBPO-UHFFFAOYSA-M
XLogP-0.43
TPSA110.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate (CID 171875645) is 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate is CC(=O)SCCC(O)C(O)c1csc(C(=O)[O-])n1.
What is the InChIKey of 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate?
The InChIKey is DQXSNZBHDNOBPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13NO5S2/c1-5(12)17-3-2-7(13)8(14)6-4-18-9(11-6)10(15)16/h4,7-8,13-14H,2-3H2,1H3,(H,15,16)/p-1.
What are the key properties of 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate?
4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate has a molecular weight of 290.34 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 171875645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).