5-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid

C18H14FN5O2S2 — CID 165153206

IUPAC5-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid
SMILESCc1cc(N(C)c2ccc(C(=O)O)s2)nnc1Nc1nc2c(F)cccc2s1
InChIInChI=1S/C18H14FN5O2S2/c1-9-8-13(24(2)14-7-6-12(27-14)17(25)26)22-23-16(9)21-18-20-15-10(19)4-3-5-11(15)28-18/h3-8H,1-2H3,(H,25,26)(H,20,21,23)
InChIKeyZBVPAYRNWXGZFI-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.81
Rot. Bonds5

About 5-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid

5-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid (PubChem CID 165153206) has the molecular formula C18H14FN5O2S2 and a molecular weight of 415.48 g/mol. Its IUPAC name is 5-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid
PubChem CID165153206
Molecular FormulaC18H14FN5O2S2
Molecular Weight415.48 g/mol
Exact Mass415.06
IUPAC Name5-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid
SMILESCc1cc(N(C)c2ccc(C(=O)O)s2)nnc1Nc1nc2c(F)cccc2s1
InChIInChI=1S/C18H14FN5O2S2/c1-9-8-13(24(2)14-7-6-12(27-14)17(25)26)22-23-16(9)21-18-20-15-10(19)4-3-5-11(15)28-18/h3-8H,1-2H3,(H,25,26)(H,20,21,23)
InChIKeyZBVPAYRNWXGZFI-UHFFFAOYSA-N
XLogP4.81
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(1,3-Benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849058
2-(4-Fluorophenyl)-3-pyrrolidin-1-ylthieno[2,3-b]pyrazine-6-carboxylic acid
CID 70659716
2-[[6-[(4-Fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
CID 155592853
2-[[6-[(5-Fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
CID 155593114
2-[[4-(1,3-Benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane;fluoromethane
CID 156849057
2-[[6-[(5-Fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 167664984
2-[[6-[(4-Fluoro-1,3-benzothiazol-2-yl)amino]-4,5-dimethylpyridazin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 167698874
6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid
CID 175821577
2-(1,3-Benzothiazol-2-ylamino)-5-fluoropyridine-3-carboxylic acid
CID 108066603
Ethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate
CID 108775971
Methyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate
CID 108775972
4-(1,3-Benzothiazol-2-ylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 21945911

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid (CID 165153206) is 5-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid is Cc1cc(N(C)c2ccc(C(=O)O)s2)nnc1Nc1nc2c(F)cccc2s1.
What is the InChIKey of 5-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid?
The InChIKey is ZBVPAYRNWXGZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2S2/c1-9-8-13(24(2)14-7-6-12(27-14)17(25)26)22-23-16(9)21-18-20-15-10(19)4-3-5-11(15)28-18/h3-8H,1-2H3,(H,25,26)(H,20,21,23).
What are the key properties of 5-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid?
5-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid has a molecular weight of 415.48 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 165153206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).