methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate

C19H17N5O2S2 — CID 175729395

IUPACmethyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(C)c1cc(C)c(Nc2nc3ccccc3s2)nn1
InChIInChI=1S/C19H17N5O2S2/c1-11-10-15(24(2)13-8-9-27-16(13)18(25)26-3)22-23-17(11)21-19-20-12-6-4-5-7-14(12)28-19/h4-10H,1-3H3,(H,20,21,23)
InChIKeyOPBNRIULVFMSSE-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.75
Rot. Bonds5

About methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate

methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate (PubChem CID 175729395) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate
PubChem CID175729395
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC Namemethyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(C)c1cc(C)c(Nc2nc3ccccc3s2)nn1
InChIInChI=1S/C19H17N5O2S2/c1-11-10-15(24(2)13-8-9-27-16(13)18(25)26-3)22-23-17(11)21-19-20-12-6-4-5-7-14(12)28-19/h4-10H,1-3H3,(H,20,21,23)
InChIKeyOPBNRIULVFMSSE-UHFFFAOYSA-N
XLogP4.75
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate 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)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid
CID 155592873
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-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate
CID 155593131
methyl 3-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate
CID 175729530
2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 155592355
2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid
CID 155593013
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)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
CID 155592420
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
ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
CID 163384783
5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]pentane-1,2-diol
CID 163361151
ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-cyclopropyl-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
CID 155592639

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate (CID 175729395) is methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate is COC(=O)c1sccc1N(C)c1cc(C)c(Nc2nc3ccccc3s2)nn1.
What is the InChIKey of methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate?
The InChIKey is OPBNRIULVFMSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-11-10-15(24(2)13-8-9-27-16(13)18(25)26-3)22-23-17(11)21-19-20-12-6-4-5-7-14(12)28-19/h4-10H,1-3H3,(H,20,21,23).
What are the key properties of methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate?
methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate is sourced from PubChem (CID 175729395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).