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

C18H15N5O2S2 — CID 155593117

IUPAC5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid
SMILESCc1cc(N(C)c2ccc(C(=O)O)s2)nnc1Nc1nc2ccccc2s1
InChIInChI=1S/C18H15N5O2S2/c1-10-9-14(23(2)15-8-7-13(26-15)17(24)25)21-22-16(10)20-18-19-11-5-3-4-6-12(11)27-18/h3-9H,1-2H3,(H,24,25)(H,19,20,22)
InChIKeyRZDZNMWMASTJOM-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.67
Rot. Bonds5

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

5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid (PubChem CID 155593117) has the molecular formula C18H15N5O2S2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid
PubChem CID155593117
Molecular FormulaC18H15N5O2S2
Molecular Weight397.49 g/mol
Exact Mass397.07
IUPAC Name5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid
SMILESCc1cc(N(C)c2ccc(C(=O)O)s2)nnc1Nc1nc2ccccc2s1
InChIInChI=1S/C18H15N5O2S2/c1-10-9-14(23(2)15-8-7-13(26-15)17(24)25)21-22-16(10)20-18-19-11-5-3-4-6-12(11)27-18/h3-9H,1-2H3,(H,24,25)(H,19,20,22)
InChIKeyRZDZNMWMASTJOM-UHFFFAOYSA-N
XLogP4.67
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid (CID 155593117) is 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid is Cc1cc(N(C)c2ccc(C(=O)O)s2)nnc1Nc1nc2ccccc2s1.
What is the InChIKey of 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid?
The InChIKey is RZDZNMWMASTJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S2/c1-10-9-14(23(2)15-8-7-13(26-15)17(24)25)21-22-16(10)20-18-19-11-5-3-4-6-12(11)27-18/h3-9H,1-2H3,(H,24,25)(H,19,20,22).
What are the key properties of 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid?
5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid has a molecular weight of 397.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 155593117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).