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

C19H18N6O3S2 — CID 155592420

IUPACmethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCOCc1c(Nc2nc(C(=O)OC)cs2)nnc(Nc2nc3ccccc3s2)c1C
InChIInChI=1S/C19H18N6O3S2/c1-10-11(8-27-2)16(23-18-21-13(9-29-18)17(26)28-3)25-24-15(10)22-19-20-12-6-4-5-7-14(12)30-19/h4-7,9H,8H2,1-3H3,(H,20,22,24)(H,21,23,25)
InChIKeyHITLQRZBQNBODN-UHFFFAOYSA-N
MW442.53 g/mol
LogP4.27
Rot. Bonds7

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

methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592420) has the molecular formula C19H18N6O3S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
PubChem CID155592420
Molecular FormulaC19H18N6O3S2
Molecular Weight442.53 g/mol
Exact Mass442.09
IUPAC Namemethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCOCc1c(Nc2nc(C(=O)OC)cs2)nnc(Nc2nc3ccccc3s2)c1C
InChIInChI=1S/C19H18N6O3S2/c1-10-11(8-27-2)16(23-18-21-13(9-29-18)17(26)28-3)25-24-15(10)22-19-20-12-6-4-5-7-14(12)30-19/h4-7,9H,8H2,1-3H3,(H,20,22,24)(H,21,23,25)
InChIKeyHITLQRZBQNBODN-UHFFFAOYSA-N
XLogP4.27
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-cyclopropyl-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
CID 155592639
ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
CID 155592282
2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid
CID 155593013
ethyl 2-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
CID 155592975
2-[[6-(1,3-benzothiazol-2-ylamino)-4-methyl-5-propan-2-ylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 167702389
methyl 2-(2-methylanilino)-1,3-thiazole-4-carboxylate
CID 115423299
methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate
CID 175729395
methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate
CID 155592468
ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate
CID 59707819
methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate
CID 115423211
ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate
CID 155593743
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (CID 155592420) is methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is COCc1c(Nc2nc(C(=O)OC)cs2)nnc(Nc2nc3ccccc3s2)c1C.
What is the InChIKey of methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is HITLQRZBQNBODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S2/c1-10-11(8-27-2)16(23-18-21-13(9-29-18)17(26)28-3)25-24-15(10)22-19-20-12-6-4-5-7-14(12)30-19/h4-7,9H,8H2,1-3H3,(H,20,22,24)(H,21,23,25).
What are the key properties of methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 442.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).