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

C16H12N6O2S2 — CID 155593017

IUPAC2-[[6-(1,3-benzothiazol-2-ylamino)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(Nc2nc3ccccc3s2)nnc1Nc1nc(C(=O)O)cs1
InChIInChI=1S/C16H12N6O2S2/c1-8-6-12(19-16-17-9-4-2-3-5-11(9)26-16)21-22-13(8)20-15-18-10(7-25-15)14(23)24/h2-7H,1H3,(H,23,24)(H,17,19,21)(H,18,20,22)
InChIKeyVOHVKPDZEBKCFB-UHFFFAOYSA-N
MW384.45 g/mol
LogP4.04
Rot. Bonds5

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

2-[[6-(1,3-benzothiazol-2-ylamino)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593017) has the molecular formula C16H12N6O2S2 and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(1,3-benzothiazol-2-ylamino)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID155593017
Molecular FormulaC16H12N6O2S2
Molecular Weight384.45 g/mol
Exact Mass384.05
IUPAC Name2-[[6-(1,3-benzothiazol-2-ylamino)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(Nc2nc3ccccc3s2)nnc1Nc1nc(C(=O)O)cs1
InChIInChI=1S/C16H12N6O2S2/c1-8-6-12(19-16-17-9-4-2-3-5-11(9)26-16)21-22-13(8)20-15-18-10(7-25-15)14(23)24/h2-7H,1H3,(H,23,24)(H,17,19,21)(H,18,20,22)
InChIKeyVOHVKPDZEBKCFB-UHFFFAOYSA-N
XLogP4.04
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid (CID 155593017) is 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid is Cc1cc(Nc2nc3ccccc3s2)nnc1Nc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VOHVKPDZEBKCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O2S2/c1-8-6-12(19-16-17-9-4-2-3-5-11(9)26-16)21-22-13(8)20-15-18-10(7-25-15)14(23)24/h2-7H,1H3,(H,23,24)(H,17,19,21)(H,18,20,22).
What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[6-(1,3-benzothiazol-2-ylamino)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 384.45 g/mol, XLogP of 4.04, 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-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).