2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid

C17H12N6O2S2 — CID 155593880

IUPAC2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N2CCc3cc(Nc4nc5ccccc5s4)nnc32)n1
InChIInChI=1S/C17H12N6O2S2/c24-15(25)11-8-26-17(19-11)23-6-5-9-7-13(21-22-14(9)23)20-16-18-10-3-1-2-4-12(10)27-16/h1-4,7-8H,5-6H2,(H,24,25)(H,18,20,21)
InChIKeyLEOOMXIEGVLXOR-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.68
Rot. Bonds4

About 2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid

2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593880) has the molecular formula C17H12N6O2S2 and a molecular weight of 396.46 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID155593880
Molecular FormulaC17H12N6O2S2
Molecular Weight396.46 g/mol
Exact Mass396.05
IUPAC Name2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N2CCc3cc(Nc4nc5ccccc5s4)nnc32)n1
InChIInChI=1S/C17H12N6O2S2/c24-15(25)11-8-26-17(19-11)23-6-5-9-7-13(21-22-14(9)23)20-16-18-10-3-1-2-4-12(10)27-16/h1-4,7-8H,5-6H2,(H,24,25)(H,18,20,21)
InChIKeyLEOOMXIEGVLXOR-UHFFFAOYSA-N
XLogP3.68
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 166028221
ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate
CID 155593743
5-(1,3-benzothiazol-2-ylamino)pyrazine-2-carboxylic acid
CID 107372297
2-[7-[amino(1,3-benzothiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,3-thiazole-4-carboxylic acid
CID 166028229
2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid
CID 155593013
N-(2-bromo-1,3-thiazol-4-yl)-1,3-benzothiazol-2-amine
CID 175658877
2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-propyl-1,3-thiazole-4-carboxylic acid
CID 175724819
4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid
CID 82784813
1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061222
2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 167702389
6-(1,3-benzothiazol-2-ylcarbamoyl)pyridine-2-carboxylic acid
CID 43558353
3-(1,3-benzothiazol-2-ylamino)benzamide
CID 103602868

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid (CID 155593880) is 2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(N2CCc3cc(Nc4nc5ccccc5s4)nnc32)n1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LEOOMXIEGVLXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O2S2/c24-15(25)11-8-26-17(19-11)23-6-5-9-7-13(21-22-14(9)23)20-16-18-10-3-1-2-4-12(10)27-16/h1-4,7-8H,5-6H2,(H,24,25)(H,18,20,21).
What are the key properties of 2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 396.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-ylamino)-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).