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

C18H16N6O2S2 — CID 155593013

IUPAC2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc3ccccc3s2)nnc(N(C)c2nc(C(=O)O)cs2)c1C
InChIInChI=1S/C18H16N6O2S2/c1-9-10(2)15(24(3)18-20-12(8-27-18)16(25)26)23-22-14(9)21-17-19-11-6-4-5-7-13(11)28-17/h4-8H,1-3H3,(H,25,26)(H,19,21,22)
InChIKeyOSYFRDDEZOZOQI-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.37
Rot. Bonds5

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

2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593013) has the molecular formula C18H16N6O2S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID155593013
Molecular FormulaC18H16N6O2S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC Name2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc3ccccc3s2)nnc(N(C)c2nc(C(=O)O)cs2)c1C
InChIInChI=1S/C18H16N6O2S2/c1-9-10(2)15(24(3)18-20-12(8-27-18)16(25)26)23-22-14(9)21-17-19-11-6-4-5-7-13(11)28-17/h4-8H,1-3H3,(H,25,26)(H,19,21,22)
InChIKeyOSYFRDDEZOZOQI-UHFFFAOYSA-N
XLogP4.37
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-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

Related Compounds

2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 167702389
2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid
CID 155592375
methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
CID 155592420
ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-cyclopropyl-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
CID 155592639
methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate
CID 175729395
2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-hydroxy-5-(trimethylazaniumyl)pentyl]amino]-1,3-thiazole-4-carboxylate
CID 175967551
methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate
CID 155592468
ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
CID 155592282
2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid
CID 155593880
2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid
CID 155592873
5-(1,3-benzothiazol-2-ylamino)pyrazine-2-carboxylic acid
CID 107372297
2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80568925

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid (CID 155593013) is 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid is Cc1c(Nc2nc3ccccc3s2)nnc(N(C)c2nc(C(=O)O)cs2)c1C.
What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OSYFRDDEZOZOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S2/c1-9-10(2)15(24(3)18-20-12(8-27-18)16(25)26)23-22-14(9)21-17-19-11-6-4-5-7-13(11)28-17/h4-8H,1-3H3,(H,25,26)(H,19,21,22).
What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid?
2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 412.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 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]-methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).