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

C17H12F2N6O2S2 — CID 155593022

IUPAC2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc(C(=O)O)cs2)nnc(Nc2nc3cc(F)c(F)cc3s2)c1C
InChIInChI=1S/C17H12F2N6O2S2/c1-6-7(2)14(23-17-20-10-3-8(18)9(19)4-12(10)29-17)25-24-13(6)22-16-21-11(5-28-16)15(26)27/h3-5H,1-2H3,(H,26,27)(H,20,23,25)(H,21,22,24)
InChIKeyKJLDTGACNXZCDK-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.62
Rot. Bonds5

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

2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593022) has the molecular formula C17H12F2N6O2S2 and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID155593022
Molecular FormulaC17H12F2N6O2S2
Molecular Weight434.45 g/mol
Exact Mass434.04
IUPAC Name2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc(C(=O)O)cs2)nnc(Nc2nc3cc(F)c(F)cc3s2)c1C
InChIInChI=1S/C17H12F2N6O2S2/c1-6-7(2)14(23-17-20-10-3-8(18)9(19)4-12(10)29-17)25-24-13(6)22-16-21-11(5-28-16)15(26)27/h3-5H,1-2H3,(H,26,27)(H,20,23,25)(H,21,22,24)
InChIKeyKJLDTGACNXZCDK-UHFFFAOYSA-N
XLogP4.62
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid (CID 155593022) is 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid is Cc1c(Nc2nc(C(=O)O)cs2)nnc(Nc2nc3cc(F)c(F)cc3s2)c1C.
What is the InChIKey of 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KJLDTGACNXZCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N6O2S2/c1-6-7(2)14(23-17-20-10-3-8(18)9(19)4-12(10)29-17)25-24-13(6)22-16-21-11(5-28-16)15(26)27/h3-5H,1-2H3,(H,26,27)(H,20,23,25)(H,21,22,24).
What are the key properties of 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 434.45 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).