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

C18H16N6O3S2 — CID 155592899

IUPAC2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCOCc1c(Nc2nc(C(=O)O)cs2)nnc(Nc2nc3ccccc3s2)c1C
InChIInChI=1S/C18H16N6O3S2/c1-9-10(7-27-2)15(22-17-20-12(8-28-17)16(25)26)24-23-14(9)21-18-19-11-5-3-4-6-13(11)29-18/h3-6,8H,7H2,1-2H3,(H,25,26)(H,19,21,23)(H,20,22,24)
InChIKeyCPPYDGZVJWFNGL-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.18
Rot. Bonds7

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

2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 155592899) has the molecular formula C18H16N6O3S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID155592899
Molecular FormulaC18H16N6O3S2
Molecular Weight428.50 g/mol
Exact Mass428.07
IUPAC Name2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCOCc1c(Nc2nc(C(=O)O)cs2)nnc(Nc2nc3ccccc3s2)c1C
InChIInChI=1S/C18H16N6O3S2/c1-9-10(7-27-2)15(22-17-20-12(8-28-17)16(25)26)24-23-14(9)21-18-19-11-5-3-4-6-13(11)29-18/h3-6,8H,7H2,1-2H3,(H,25,26)(H,19,21,23)(H,20,22,24)
InChIKeyCPPYDGZVJWFNGL-UHFFFAOYSA-N
XLogP4.18
TPSA122.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid (CID 155592899) is 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid is COCc1c(Nc2nc(C(=O)O)cs2)nnc(Nc2nc3ccccc3s2)c1C.
What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CPPYDGZVJWFNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S2/c1-9-10(7-27-2)15(22-17-20-12(8-28-17)16(25)26)24-23-14(9)21-18-19-11-5-3-4-6-13(11)29-18/h3-6,8H,7H2,1-2H3,(H,25,26)(H,19,21,23)(H,20,22,24).
What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 428.50 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).