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

C17H14N6O3S2 — CID 155593020

IUPAC2-[[6-(1,3-benzothiazol-2-ylamino)-5-(hydroxymethyl)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc(C(=O)O)cs2)nnc(Nc2nc3ccccc3s2)c1CO
InChIInChI=1S/C17H14N6O3S2/c1-8-9(6-24)14(21-17-18-10-4-2-3-5-12(10)28-17)23-22-13(8)20-16-19-11(7-27-16)15(25)26/h2-5,7,24H,6H2,1H3,(H,25,26)(H,18,21,23)(H,19,20,22)
InChIKeyIDTTXYJBIYWGGP-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.53
Rot. Bonds6

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

2-[[6-(1,3-benzothiazol-2-ylamino)-5-(hydroxymethyl)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593020) has the molecular formula C17H14N6O3S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-(hydroxymethyl)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(1,3-benzothiazol-2-ylamino)-5-(hydroxymethyl)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID155593020
Molecular FormulaC17H14N6O3S2
Molecular Weight414.47 g/mol
Exact Mass414.06
IUPAC Name2-[[6-(1,3-benzothiazol-2-ylamino)-5-(hydroxymethyl)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc(C(=O)O)cs2)nnc(Nc2nc3ccccc3s2)c1CO
InChIInChI=1S/C17H14N6O3S2/c1-8-9(6-24)14(21-17-18-10-4-2-3-5-12(10)28-17)23-22-13(8)20-16-19-11(7-27-16)15(25)26/h2-5,7,24H,6H2,1H3,(H,25,26)(H,18,21,23)(H,19,20,22)
InChIKeyIDTTXYJBIYWGGP-UHFFFAOYSA-N
XLogP3.53
TPSA133.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[6-(1,3-benzothiazol-2-ylamino)-5-(hydroxymethyl)-4-methylpyridazin-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)-5-(hydroxymethyl)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-(hydroxymethyl)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid (CID 155593020) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-(hydroxymethyl)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-(hydroxymethyl)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-(hydroxymethyl)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid is Cc1c(Nc2nc(C(=O)O)cs2)nnc(Nc2nc3ccccc3s2)c1CO.
What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-(hydroxymethyl)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IDTTXYJBIYWGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3S2/c1-8-9(6-24)14(21-17-18-10-4-2-3-5-12(10)28-17)23-22-13(8)20-16-19-11(7-27-16)15(25)26/h2-5,7,24H,6H2,1H3,(H,25,26)(H,18,21,23)(H,19,20,22).
What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-(hydroxymethyl)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[6-(1,3-benzothiazol-2-ylamino)-5-(hydroxymethyl)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 414.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-(hydroxymethyl)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).