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

C19H16F2N6O2S2 — CID 155592516

IUPACethyl 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2nnc(Nc3nc4cc(F)c(F)cc4s3)c(C)c2C)n1
InChIInChI=1S/C19H16F2N6O2S2/c1-4-29-17(28)13-7-30-18(23-13)24-15-8(2)9(3)16(27-26-15)25-19-22-12-5-10(20)11(21)6-14(12)31-19/h5-7H,4H2,1-3H3,(H,22,25,27)(H,23,24,26)
InChIKeyKAMMXQAOJSTTGI-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.10
Rot. Bonds6

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

ethyl 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592516) has the molecular formula C19H16F2N6O2S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is ethyl 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
PubChem CID155592516
Molecular FormulaC19H16F2N6O2S2
Molecular Weight462.51 g/mol
Exact Mass462.07
IUPAC Nameethyl 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2nnc(Nc3nc4cc(F)c(F)cc4s3)c(C)c2C)n1
InChIInChI=1S/C19H16F2N6O2S2/c1-4-29-17(28)13-7-30-18(23-13)24-15-8(2)9(3)16(27-26-15)25-19-22-12-5-10(20)11(21)6-14(12)31-19/h5-7H,4H2,1-3H3,(H,22,25,27)(H,23,24,26)
InChIKeyKAMMXQAOJSTTGI-UHFFFAOYSA-N
XLogP5.10
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (CID 155592516) is ethyl 2-[[6-[(5,6-difluoro-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-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2nnc(Nc3nc4cc(F)c(F)cc4s3)c(C)c2C)n1.
What is the InChIKey of ethyl 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is KAMMXQAOJSTTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O2S2/c1-4-29-17(28)13-7-30-18(23-13)24-15-8(2)9(3)16(27-26-15)25-19-22-12-5-10(20)11(21)6-14(12)31-19/h5-7H,4H2,1-3H3,(H,22,25,27)(H,23,24,26).
What are the key properties of ethyl 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).