2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-1,3-thiazole-4-carboxylic acid

C40H41FN6O2S2 — CID 166028234

IUPAC2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-1,3-thiazole-4-carboxylic acid
SMILESC=C=CCCCC(C)CC#Cc1ccc(CCCCc2sc(N3CCCc4c3nnc(Nc3nc5ccccc5s3)c4C)nc2C(=O)O)c(F)c1
InChIInChI=1S/C40H41FN6O2S2/c1-4-5-6-7-14-26(2)15-12-16-28-22-23-29(31(41)25-28)17-8-10-21-34-35(38(48)49)43-40(51-34)47-24-13-18-30-27(3)36(45-46-37(30)47)44-39-42-32-19-9-11-20-33(32)50-39/h5,9,11,19-20,22-23,25-26H,1,6-8,10,13-15,17-18,21,24H2,2-3H3,(H,48,49)(H,42,44,45)
InChIKeyUMLLEHMXXKCCJL-UHFFFAOYSA-N
MW720.94 g/mol
LogP9.97
Rot. Bonds14

About 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-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]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 166028234) has the molecular formula C40H41FN6O2S2 and a molecular weight of 720.94 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]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-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]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-1,3-thiazole-4-carboxylic acid
PubChem CID166028234
Molecular FormulaC40H41FN6O2S2
Molecular Weight720.94 g/mol
Exact Mass720.27
IUPAC Name2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-1,3-thiazole-4-carboxylic acid
SMILESC=C=CCCCC(C)CC#Cc1ccc(CCCCc2sc(N3CCCc4c3nnc(Nc3nc5ccccc5s3)c4C)nc2C(=O)O)c(F)c1
InChIInChI=1S/C40H41FN6O2S2/c1-4-5-6-7-14-26(2)15-12-16-28-22-23-29(31(41)25-28)17-8-10-21-34-35(38(48)49)43-40(51-34)47-24-13-18-30-27(3)36(45-46-37(30)47)44-39-42-32-19-9-11-20-33(32)50-39/h5,9,11,19-20,22-23,25-26H,1,6-8,10,13-15,17-18,21,24H2,2-3H3,(H,48,49)(H,42,44,45)
InChIKeyUMLLEHMXXKCCJL-UHFFFAOYSA-N
XLogP9.97
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.94
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-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]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-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]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-1,3-thiazole-4-carboxylic acid (CID 166028234) is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-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]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-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]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-1,3-thiazole-4-carboxylic acid is C=C=CCCCC(C)CC#Cc1ccc(CCCCc2sc(N3CCCc4c3nnc(Nc3nc5ccccc5s3)c4C)nc2C(=O)O)c(F)c1.
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]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UMLLEHMXXKCCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41FN6O2S2/c1-4-5-6-7-14-26(2)15-12-16-28-22-23-29(31(41)25-28)17-8-10-21-34-35(38(48)49)43-40(51-34)47-24-13-18-30-27(3)36(45-46-37(30)47)44-39-42-32-19-9-11-20-33(32)50-39/h5,9,11,19-20,22-23,25-26H,1,6-8,10,13-15,17-18,21,24H2,2-3H3,(H,48,49)(H,42,44,45).
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]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-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]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 720.94 g/mol, XLogP of 9.97, 14 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]-5-[4-[2-fluoro-4-(4-methyldeca-8,9-dien-1-ynyl)phenyl]butyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 166028234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).