2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid

C19H16N6O2S2 — CID 155593588

IUPAC2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)cs1
InChIInChI=1S/C19H16N6O2S2/c1-10-11-5-4-8-25(19-21-13(9-28-19)17(26)27)16(11)24-23-15(10)22-18-20-12-6-2-3-7-14(12)29-18/h2-3,6-7,9H,4-5,8H2,1H3,(H,26,27)(H,20,22,23)
InChIKeyWDXTWXOCHZITFN-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.38
Rot. Bonds4

About 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593588) has the molecular formula C19H16N6O2S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID155593588
Molecular FormulaC19H16N6O2S2
Molecular Weight424.51 g/mol
Exact Mass424.08
IUPAC Name2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)cs1
InChIInChI=1S/C19H16N6O2S2/c1-10-11-5-4-8-25(19-21-13(9-28-19)17(26)27)16(11)24-23-15(10)22-18-20-12-6-2-3-7-14(12)29-18/h2-3,6-7,9H,4-5,8H2,1H3,(H,26,27)(H,20,22,23)
InChIKeyWDXTWXOCHZITFN-UHFFFAOYSA-N
XLogP4.38
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid (CID 155593588) is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WDXTWXOCHZITFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S2/c1-10-11-5-4-8-25(19-21-13(9-28-19)17(26)27)16(11)24-23-15(10)22-18-20-12-6-2-3-7-14(12)29-18/h2-3,6-7,9H,4-5,8H2,1H3,(H,26,27)(H,20,22,23).
What are the key properties of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 424.51 g/mol, XLogP of 4.38, 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)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).