4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole

C9H9N4O4S2- — CID 175456434

IUPAC4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole
SMILESCc1nc(N(c2scnc2C(=O)O)S(=O)[O-])cn1C
InChIInChI=1S/C9H10N4O4S2/c1-5-11-6(3-12(5)2)13(19(16)17)8-7(9(14)15)10-4-18-8/h3-4H,1-2H3,(H,14,15)(H,16,17)/p-1
InChIKeyZVMHHOOZOKYGLM-UHFFFAOYSA-M
MW301.33 g/mol
LogP0.82
Rot. Bonds4

About 4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole

4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole (PubChem CID 175456434) has the molecular formula C9H9N4O4S2- and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole.

Molecular Properties

Compound Name4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole
PubChem CID175456434
Molecular FormulaC9H9N4O4S2-
Molecular Weight301.33 g/mol
Exact Mass301.01
IUPAC Name4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole
SMILESCc1nc(N(c2scnc2C(=O)O)S(=O)[O-])cn1C
InChIInChI=1S/C9H10N4O4S2/c1-5-11-6(3-12(5)2)13(19(16)17)8-7(9(14)15)10-4-18-8/h3-4H,1-2H3,(H,14,15)(H,16,17)/p-1
InChIKeyZVMHHOOZOKYGLM-UHFFFAOYSA-M
XLogP0.82
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole?
The IUPAC name of 4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole (CID 175456434) is 4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole.
What is the SMILES notation for 4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole?
The canonical SMILES for 4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole is Cc1nc(N(c2scnc2C(=O)O)S(=O)[O-])cn1C.
What is the InChIKey of 4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole?
The InChIKey is ZVMHHOOZOKYGLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10N4O4S2/c1-5-11-6(3-12(5)2)13(19(16)17)8-7(9(14)15)10-4-18-8/h3-4H,1-2H3,(H,14,15)(H,16,17)/p-1.
What are the key properties of 4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole?
4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole has a molecular weight of 301.33 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole is sourced from PubChem (CID 175456434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).