2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid

C17H14N6O2S2 — CID 155592780

IUPAC2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(N(C)c2nc(C(=O)O)cs2)nnc1Nc1nc2ccccc2s1
InChIInChI=1S/C17H14N6O2S2/c1-9-7-13(23(2)17-19-11(8-26-17)15(24)25)21-22-14(9)20-16-18-10-5-3-4-6-12(10)27-16/h3-8H,1-2H3,(H,24,25)(H,18,20,22)
InChIKeyDGOHHVHHAWPPRV-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.06
Rot. Bonds5

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 155592780) has the molecular formula C17H14N6O2S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID155592780
Molecular FormulaC17H14N6O2S2
Molecular Weight398.47 g/mol
Exact Mass398.06
IUPAC Name2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(N(C)c2nc(C(=O)O)cs2)nnc1Nc1nc2ccccc2s1
InChIInChI=1S/C17H14N6O2S2/c1-9-7-13(23(2)17-19-11(8-26-17)15(24)25)21-22-14(9)20-16-18-10-5-3-4-6-12(10)27-16/h3-8H,1-2H3,(H,24,25)(H,18,20,22)
InChIKeyDGOHHVHHAWPPRV-UHFFFAOYSA-N
XLogP4.06
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid (CID 155592780) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid is Cc1cc(N(C)c2nc(C(=O)O)cs2)nnc1Nc1nc2ccccc2s1.
What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DGOHHVHHAWPPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2S2/c1-9-7-13(23(2)17-19-11(8-26-17)15(24)25)21-22-14(9)20-16-18-10-5-3-4-6-12(10)27-16/h3-8H,1-2H3,(H,24,25)(H,18,20,22).
What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid?
2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 398.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).