methyl N-[1-[4-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

C24H21FN6O3S — CID 59011370

IUPACmethyl N-[1-[4-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
SMILESCCO/N=C/c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(=O)OC)nc2CC3)c(F)c1
InChIInChI=1S/C24H21FN6O3S/c1-3-34-27-12-14-6-9-19(17(25)11-14)31-21-16(20(30-31)15-5-4-10-26-13-15)7-8-18-22(21)35-23(28-18)29-24(32)33-2/h4-6,9-13H,3,7-8H2,1-2H3,(H,28,29,32)/b27-12+
InChIKeyWEBFOBPUKLFUAY-KKMKTNMSSA-N
MW492.54 g/mol
LogP4.84
Rot. Bonds6

About methyl N-[1-[4-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

methyl N-[1-[4-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 59011370) has the molecular formula C24H21FN6O3S and a molecular weight of 492.54 g/mol. Its IUPAC name is methyl N-[1-[4-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
PubChem CID59011370
Molecular FormulaC24H21FN6O3S
Molecular Weight492.54 g/mol
Exact Mass492.14
IUPAC Namemethyl N-[1-[4-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
SMILESCCO/N=C/c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(=O)OC)nc2CC3)c(F)c1
InChIInChI=1S/C24H21FN6O3S/c1-3-34-27-12-14-6-9-19(17(25)11-14)31-21-16(20(30-31)15-5-4-10-26-13-15)7-8-18-22(21)35-23(28-18)29-24(32)33-2/h4-6,9-13H,3,7-8H2,1-2H3,(H,28,29,32)/b27-12+
InChIKeyWEBFOBPUKLFUAY-KKMKTNMSSA-N
XLogP4.84
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The IUPAC name of methyl N-[1-[4-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 59011370) is methyl N-[1-[4-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is CCO/N=C/c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(=O)OC)nc2CC3)c(F)c1.
What is the InChIKey of methyl N-[1-[4-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The InChIKey is WEBFOBPUKLFUAY-KKMKTNMSSA-N. The full InChI is InChI=1S/C24H21FN6O3S/c1-3-34-27-12-14-6-9-19(17(25)11-14)31-21-16(20(30-31)15-5-4-10-26-13-15)7-8-18-22(21)35-23(28-18)29-24(32)33-2/h4-6,9-13H,3,7-8H2,1-2H3,(H,28,29,32)/b27-12+.
What are the key properties of methyl N-[1-[4-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
methyl N-[1-[4-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 492.54 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 59011370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).