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

C18H14FN5O2S2 — CID 167664984

IUPAC2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Cc2nc(C(=O)O)cs2)nnc(Nc2nc3cc(F)ccc3s2)c1C
InChIInChI=1S/C18H14FN5O2S2/c1-8-9(2)16(22-18-21-12-5-10(19)3-4-14(12)28-18)24-23-11(8)6-15-20-13(7-27-15)17(25)26/h3-5,7H,6H2,1-2H3,(H,25,26)(H,21,22,24)
InChIKeySMQUOHXYRPNQNE-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.33
Rot. Bonds5

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

2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167664984) has the molecular formula C18H14FN5O2S2 and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID167664984
Molecular FormulaC18H14FN5O2S2
Molecular Weight415.48 g/mol
Exact Mass415.06
IUPAC Name2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Cc2nc(C(=O)O)cs2)nnc(Nc2nc3cc(F)ccc3s2)c1C
InChIInChI=1S/C18H14FN5O2S2/c1-8-9(2)16(22-18-21-12-5-10(19)3-4-14(12)28-18)24-23-11(8)6-15-20-13(7-27-15)17(25)26/h3-5,7H,6H2,1-2H3,(H,25,26)(H,21,22,24)
InChIKeySMQUOHXYRPNQNE-UHFFFAOYSA-N
XLogP4.33
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[3-Phenyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59179917
2-[3-(3-Fluorophenyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 44611364
2-(5-Fluoro-3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179893
2-(6-Fluoro-3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179904
2-[3-(4-Fluorophenyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59179908
2-(3-Piperidin-1-ylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179928
2-(3-Thiophen-3-ylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179969
2-(4-Fluoro-3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179970
2-[3-(4-Methylpiperidin-1-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59179977
2-[3-(4-Fluoro-2-methylphenyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59180012
2-[6-(2-Fluorophenyl)sulfanyl-3-phenylpyrazolo[5,4-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 68259160
Ethyl 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
CID 155592516

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 167664984) is 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid is Cc1c(Cc2nc(C(=O)O)cs2)nnc(Nc2nc3cc(F)ccc3s2)c1C.
What is the InChIKey of 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SMQUOHXYRPNQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2S2/c1-8-9(2)16(22-18-21-12-5-10(19)3-4-14(12)28-18)24-23-11(8)6-15-20-13(7-27-15)17(25)26/h3-5,7H,6H2,1-2H3,(H,25,26)(H,21,22,24).
What are the key properties of 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 415.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167664984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).