2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid

C17H14N6O2S2 — CID 155592317

IUPAC2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc(C(=O)O)cs2)nnc(Nc2nc3ccccc3s2)c1C
InChIInChI=1S/C17H14N6O2S2/c1-8-9(2)14(21-17-18-10-5-3-4-6-12(10)27-17)23-22-13(8)20-16-19-11(7-26-16)15(24)25/h3-7H,1-2H3,(H,24,25)(H,18,21,23)(H,19,20,22)
InChIKeyOWFLQSAHAGPJLK-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.35
Rot. Bonds5

About 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid

2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 155592317) has the molecular formula C17H14N6O2S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID155592317
Molecular FormulaC17H14N6O2S2
Molecular Weight398.47 g/mol
Exact Mass398.06
IUPAC Name2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc(C(=O)O)cs2)nnc(Nc2nc3ccccc3s2)c1C
InChIInChI=1S/C17H14N6O2S2/c1-8-9(2)14(21-17-18-10-5-3-4-6-12(10)27-17)23-22-13(8)20-16-19-11(7-26-16)15(24)25/h3-7H,1-2H3,(H,24,25)(H,18,21,23)(H,19,20,22)
InChIKeyOWFLQSAHAGPJLK-UHFFFAOYSA-N
XLogP4.35
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid (CID 155592317) is 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid is Cc1c(Nc2nc(C(=O)O)cs2)nnc(Nc2nc3ccccc3s2)c1C.
What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OWFLQSAHAGPJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2S2/c1-8-9(2)14(21-17-18-10-5-3-4-6-12(10)27-17)23-22-13(8)20-16-19-11(7-26-16)15(24)25/h3-7H,1-2H3,(H,24,25)(H,18,21,23)(H,19,20,22).
What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 398.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).