2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one

C29H21FN6O2S2 — CID 3130488

IUPAC2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(c1ccc(F)cc1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C29H21FN6O2S2/c1-15-23(26(37)35(33-15)28-31-19-7-3-5-9-21(19)39-28)25(17-11-13-18(30)14-12-17)24-16(2)34-36(27(24)38)29-32-20-8-4-6-10-22(20)40-29/h3-14,25,33-34H,1-2H3
InChIKeyKYIOIBDHWTZOHX-UHFFFAOYSA-N
MW568.66 g/mol
LogP5.80
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 3130488) has the molecular formula C29H21FN6O2S2 and a molecular weight of 568.66 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
PubChem CID3130488
Molecular FormulaC29H21FN6O2S2
Molecular Weight568.66 g/mol
Exact Mass568.12
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(c1ccc(F)cc1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C29H21FN6O2S2/c1-15-23(26(37)35(33-15)28-31-19-7-3-5-9-21(19)39-28)25(17-11-13-18(30)14-12-17)24-16(2)34-36(27(24)38)29-32-20-8-4-6-10-22(20)40-29/h3-14,25,33-34H,1-2H3
InChIKeyKYIOIBDHWTZOHX-UHFFFAOYSA-N
XLogP5.80
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one (CID 3130488) is 2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(c1ccc(F)cc1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is KYIOIBDHWTZOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN6O2S2/c1-15-23(26(37)35(33-15)28-31-19-7-3-5-9-21(19)39-28)25(17-11-13-18(30)14-12-17)24-16(2)34-36(27(24)38)29-32-20-8-4-6-10-22(20)40-29/h3-14,25,33-34H,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 568.66 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 3130488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).