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

C8H4N6O2S3 — CID 18707708

IUPAC2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Sc2nnnn2-c2nccs2)s1
InChIInChI=1S/C8H4N6O2S3/c15-5(16)4-3-10-8(18-4)19-7-11-12-13-14(7)6-9-1-2-17-6/h1-3H,(H,15,16)
InChIKeyZCUSXCKTMPIGTK-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.42
Rot. Bonds4

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

2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid (PubChem CID 18707708) has the molecular formula C8H4N6O2S3 and a molecular weight of 312.36 g/mol. Its IUPAC name is 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
PubChem CID18707708
Molecular FormulaC8H4N6O2S3
Molecular Weight312.36 g/mol
Exact Mass311.96
IUPAC Name2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Sc2nnnn2-c2nccs2)s1
InChIInChI=1S/C8H4N6O2S3/c15-5(16)4-3-10-8(18-4)19-7-11-12-13-14(7)6-9-1-2-17-6/h1-3H,(H,15,16)
InChIKeyZCUSXCKTMPIGTK-UHFFFAOYSA-N
XLogP1.42
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1,3-Thiazol-2-yl)tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18708164
2-(1-Methyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18707580
2-(1-Ethyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18708071
2-(1-Propyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
CID 18708504
2-(1,2,4-Triazol-1-yl)-1,3-thiazole-5-carboxylic acid
CID 130569032
2-(1,2,4-Triazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 82399850
2-[(1,3-Thiazol-2-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 168032163

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid (CID 18707708) is 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(Sc2nnnn2-c2nccs2)s1.
What is the InChIKey of 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZCUSXCKTMPIGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N6O2S3/c15-5(16)4-3-10-8(18-4)19-7-11-12-13-14(7)6-9-1-2-17-6/h1-3H,(H,15,16).
What are the key properties of 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid?
2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 312.36 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-thiazol-2-yl)tetrazol-5-yl]sulfanyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18707708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).