ethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate

C19H17FN6O2S2 — CID 155593205

IUPACethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2nnc(Nc3nc4cc(F)ccc4s3)c(C)c2C)n1
InChIInChI=1S/C19H17FN6O2S2/c1-4-28-17(27)13-8-29-18(22-13)23-15-9(2)10(3)16(26-25-15)24-19-21-12-7-11(20)5-6-14(12)30-19/h5-8H,4H2,1-3H3,(H,21,24,26)(H,22,23,25)
InChIKeyLKTYFTVADHDOHW-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.96
Rot. Bonds6

About ethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155593205) has the molecular formula C19H17FN6O2S2 and a molecular weight of 444.52 g/mol. Its IUPAC name is ethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
PubChem CID155593205
Molecular FormulaC19H17FN6O2S2
Molecular Weight444.52 g/mol
Exact Mass444.08
IUPAC Nameethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2nnc(Nc3nc4cc(F)ccc4s3)c(C)c2C)n1
InChIInChI=1S/C19H17FN6O2S2/c1-4-28-17(27)13-8-29-18(22-13)23-15-9(2)10(3)16(26-25-15)24-19-21-12-7-11(20)5-6-14(12)30-19/h5-8H,4H2,1-3H3,(H,21,24,26)(H,22,23,25)
InChIKeyLKTYFTVADHDOHW-UHFFFAOYSA-N
XLogP4.96
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (CID 155593205) is ethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2nnc(Nc3nc4cc(F)ccc4s3)c(C)c2C)n1.
What is the InChIKey of ethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is LKTYFTVADHDOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O2S2/c1-4-28-17(27)13-8-29-18(22-13)23-15-9(2)10(3)16(26-25-15)24-19-21-12-7-11(20)5-6-14(12)30-19/h5-8H,4H2,1-3H3,(H,21,24,26)(H,22,23,25).
What are the key properties of ethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 444.52 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155593205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).