2-[2-(carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid

C7H5N5O4S2 — CID 18708160

IUPAC2-[2-(carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)Cn1nnc(Sc2ncc(C(=O)O)s2)n1
InChIInChI=1S/C7H5N5O4S2/c13-4(14)2-12-10-6(9-11-12)18-7-8-1-3(17-7)5(15)16/h1H,2H2,(H,13,14)(H,15,16)
InChIKeyMXXNVKUPZNXOMU-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.06
Rot. Bonds5

About 2-[2-(carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid

2-[2-(carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid (PubChem CID 18708160) has the molecular formula C7H5N5O4S2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[2-(carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
PubChem CID18708160
Molecular FormulaC7H5N5O4S2
Molecular Weight287.28 g/mol
Exact Mass286.98
IUPAC Name2-[2-(carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)Cn1nnc(Sc2ncc(C(=O)O)s2)n1
InChIInChI=1S/C7H5N5O4S2/c13-4(14)2-12-10-6(9-11-12)18-7-8-1-3(17-7)5(15)16/h1H,2H2,(H,13,14)(H,15,16)
InChIKeyMXXNVKUPZNXOMU-UHFFFAOYSA-N
XLogP0.06
TPSA131.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Dithioether 1,3,4-thiadiazole, 8g
CID 42618082
2-[1-[3-(Dimethylamino)propyl]tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707520
2-(1-Methyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707580
2-(1-Tert-butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707608
2-[1-(Carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707613
2-[[5-(Carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18707671
2-(1-Butyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707759
2-(2-Ethyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707839
2-(1-Ethyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18708071
2-[(3-Ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18708141
2-(2H-tetrazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 18708223
2-[[5-(Hydroxymethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18708240

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid (CID 18708160) is 2-[2-(carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid is O=C(O)Cn1nnc(Sc2ncc(C(=O)O)s2)n1.
What is the InChIKey of 2-[2-(carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is MXXNVKUPZNXOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O4S2/c13-4(14)2-12-10-6(9-11-12)18-7-8-1-3(17-7)5(15)16/h1H,2H2,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid?
2-[2-(carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethyl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).