2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C34H36FN7O4S2 — CID 167089313

IUPAC2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCNCC#Cc1ccc(OCCCc2sc(N(CCCC(C)O)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)c(F)c1
InChIInChI=1S/C34H36FN7O4S2/c1-21-19-29(40-41-31(21)39-33-37-25-11-4-5-12-27(25)47-33)42(17-7-9-22(2)43)34-38-30(32(44)45)28(48-34)13-8-18-46-26-15-14-23(20-24(26)35)10-6-16-36-3/h4-5,11-12,14-15,19-20,22,36,43H,7-9,13,16-18H2,1-3H3,(H,44,45)(H,37,39,41)
InChIKeyWIYGXUCDTCEXBR-UHFFFAOYSA-N
MW689.84 g/mol
LogP6.31
Rot. Bonds15

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167089313) has the molecular formula C34H36FN7O4S2 and a molecular weight of 689.84 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID167089313
Molecular FormulaC34H36FN7O4S2
Molecular Weight689.84 g/mol
Exact Mass689.23
IUPAC Name2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCNCC#Cc1ccc(OCCCc2sc(N(CCCC(C)O)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)c(F)c1
InChIInChI=1S/C34H36FN7O4S2/c1-21-19-29(40-41-31(21)39-33-37-25-11-4-5-12-27(25)47-33)42(17-7-9-22(2)43)34-38-30(32(44)45)28(48-34)13-8-18-46-26-15-14-23(20-24(26)35)10-6-16-36-3/h4-5,11-12,14-15,19-20,22,36,43H,7-9,13,16-18H2,1-3H3,(H,44,45)(H,37,39,41)
InChIKeyWIYGXUCDTCEXBR-UHFFFAOYSA-N
XLogP6.31
TPSA145.62 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 167089313) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CNCC#Cc1ccc(OCCCc2sc(N(CCCC(C)O)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)c(F)c1.
What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WIYGXUCDTCEXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O4S2/c1-21-19-29(40-41-31(21)39-33-37-25-11-4-5-12-27(25)47-33)42(17-7-9-22(2)43)34-38-30(32(44)45)28(48-34)13-8-18-46-26-15-14-23(20-24(26)35)10-6-16-36-3/h4-5,11-12,14-15,19-20,22,36,43H,7-9,13,16-18H2,1-3H3,(H,44,45)(H,37,39,41).
What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 689.84 g/mol, XLogP of 6.31, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-(4-hydroxypentyl)amino]-5-[3-[2-fluoro-4-[3-(methylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167089313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).