2-[[5-acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole

C12H11N2O3S3- — CID 57249376

IUPAC2-[[5-acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole
SMILESCC(=O)c1ccc(NS(=O)[O-])c(CSc2nccs2)c1
InChIInChI=1S/C12H12N2O3S3/c1-8(15)9-2-3-11(14-20(16)17)10(6-9)7-19-12-13-4-5-18-12/h2-6,14H,7H2,1H3,(H,16,17)/p-1
InChIKeyHRSDDVMHCWFZGW-UHFFFAOYSA-M
MW327.43 g/mol
LogP2.84
Rot. Bonds6

About 2-[[5-acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole

2-[[5-acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole (PubChem CID 57249376) has the molecular formula C12H11N2O3S3- and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[[5-acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[5-acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole
PubChem CID57249376
Molecular FormulaC12H11N2O3S3-
Molecular Weight327.43 g/mol
Exact Mass326.99
IUPAC Name2-[[5-acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole
SMILESCC(=O)c1ccc(NS(=O)[O-])c(CSc2nccs2)c1
InChIInChI=1S/C12H12N2O3S3/c1-8(15)9-2-3-11(14-20(16)17)10(6-9)7-19-12-13-4-5-18-12/h2-6,14H,7H2,1H3,(H,16,17)/p-1
InChIKeyHRSDDVMHCWFZGW-UHFFFAOYSA-M
XLogP2.84
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole?
The IUPAC name of 2-[[5-acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole (CID 57249376) is 2-[[5-acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole.
What is the SMILES notation for 2-[[5-acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole?
The canonical SMILES for 2-[[5-acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole is CC(=O)c1ccc(NS(=O)[O-])c(CSc2nccs2)c1.
What is the InChIKey of 2-[[5-acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole?
The InChIKey is HRSDDVMHCWFZGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O3S3/c1-8(15)9-2-3-11(14-20(16)17)10(6-9)7-19-12-13-4-5-18-12/h2-6,14H,7H2,1H3,(H,16,17)/p-1.
What are the key properties of 2-[[5-acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole?
2-[[5-acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole has a molecular weight of 327.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-acetyl-2-(sulfinatoamino)phenyl]methylsulfanyl]-1,3-thiazole is sourced from PubChem (CID 57249376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).