2-[[5-[(5-carboxy-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid

C10H4N4O4S5 — CID 42618082

IUPAC2-[[5-[(5-carboxy-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Sc2nnc(Sc3ncc(C(=O)O)s3)s2)s1
InChIInChI=1S/C10H4N4O4S5/c15-5(16)3-1-11-7(19-3)21-9-13-14-10(23-9)22-8-12-2-4(20-8)6(17)18/h1-2H,(H,15,16)(H,17,18)
InChIKeyGWAGHGPQSBRPRG-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.15
Rot. Bonds6

About 2-[[5-[(5-carboxy-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid

2-[[5-[(5-carboxy-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 42618082) has the molecular formula C10H4N4O4S5 and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[[5-[(5-carboxy-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[5-[(5-carboxy-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
PubChem CID42618082
Molecular FormulaC10H4N4O4S5
Molecular Weight404.50 g/mol
Exact Mass403.88
IUPAC Name2-[[5-[(5-carboxy-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Sc2nnc(Sc3ncc(C(=O)O)s3)s2)s1
InChIInChI=1S/C10H4N4O4S5/c15-5(16)3-1-11-7(19-3)21-9-13-14-10(23-9)22-8-12-2-4(20-8)6(17)18/h1-2H,(H,15,16)(H,17,18)
InChIKeyGWAGHGPQSBRPRG-UHFFFAOYSA-N
XLogP3.15
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(5-carboxy-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[5-[(5-carboxy-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid (CID 42618082) is 2-[[5-[(5-carboxy-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[5-[(5-carboxy-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[5-[(5-carboxy-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(Sc2nnc(Sc3ncc(C(=O)O)s3)s2)s1.
What is the InChIKey of 2-[[5-[(5-carboxy-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is GWAGHGPQSBRPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N4O4S5/c15-5(16)3-1-11-7(19-3)21-9-13-14-10(23-9)22-8-12-2-4(20-8)6(17)18/h1-2H,(H,15,16)(H,17,18).
What are the key properties of 2-[[5-[(5-carboxy-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid?
2-[[5-[(5-carboxy-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 404.50 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(5-carboxy-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 42618082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).