3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide

C25H15F4N5O3S — CID 71719892

IUPAC3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide
SMILESO=C(CNC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2ccccc12)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C25H15F4N5O3S/c26-14-6-8-15(9-7-14)34-23(37)17-4-2-1-3-16(17)21(33-34)22(36)30-12-20(35)32-24-31-18-10-5-13(25(27,28)29)11-19(18)38-24/h1-11H,12H2,(H,30,36)(H,31,32,35)
InChIKeyLOCPWBZGUDQMCV-UHFFFAOYSA-N
MW541.49 g/mol
LogP4.52
Rot. Bonds5

About 3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide

3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide (PubChem CID 71719892) has the molecular formula C25H15F4N5O3S and a molecular weight of 541.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide
PubChem CID71719892
Molecular FormulaC25H15F4N5O3S
Molecular Weight541.49 g/mol
Exact Mass541.08
IUPAC Name3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide
SMILESO=C(CNC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2ccccc12)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C25H15F4N5O3S/c26-14-6-8-15(9-7-14)34-23(37)17-4-2-1-3-16(17)21(33-34)22(36)30-12-20(35)32-24-31-18-10-5-13(25(27,28)29)11-19(18)38-24/h1-11H,12H2,(H,30,36)(H,31,32,35)
InChIKeyLOCPWBZGUDQMCV-UHFFFAOYSA-N
XLogP4.52
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(cyclohexanecarboxamido)-N-(2-(naphthalen-2-ylmethylamino)ethyl)benzo[d]thiazole-6-carboxamide
CID 5274768
2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 24863959
2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 44453816
2-(ethylcarbamoylamino)-N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide
CID 44454026
2-(cyclopentylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide
CID 70685034
2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide
CID 70693456
3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide
CID 2089681
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 2413193
3-benzyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
CID 2467168
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2544457
2-(cyclohexanecarboxamido)-N-(3-(naphthalen-2-ylmethylamino)propyl)benzo[d]thiazole-6-carboxamide
CID 5274769
2-(cyclohexanecarboxamido)-N-(4-(naphthalen-2-ylmethylamino)butyl)benzo[d]thiazole-6-carboxamide
CID 5274770

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide (CID 71719892) is 3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide is O=C(CNC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2ccccc12)Nc1nc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of 3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide?
The InChIKey is LOCPWBZGUDQMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F4N5O3S/c26-14-6-8-15(9-7-14)34-23(37)17-4-2-1-3-16(17)21(33-34)22(36)30-12-20(35)32-24-31-18-10-5-13(25(27,28)29)11-19(18)38-24/h1-11H,12H2,(H,30,36)(H,31,32,35).
What are the key properties of 3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide?
3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide has a molecular weight of 541.49 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-oxo-N-[2-oxo-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethyl]phthalazine-1-carboxamide is sourced from PubChem (CID 71719892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).