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

C24H21FN6O2S — CID 59011323

IUPACN-[1-[4-[(Z)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCCO/N=C\c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(C)=O)nc2CC3)c(F)c1
InChIInChI=1S/C24H21FN6O2S/c1-3-33-27-12-15-6-9-20(18(25)11-15)31-22-17(21(30-31)16-5-4-10-26-13-16)7-8-19-23(22)34-24(29-19)28-14(2)32/h4-6,9-13H,3,7-8H2,1-2H3,(H,28,29,32)/b27-12-
InChIKeyDVCJOKUVIKHYLG-PPDIBHTLSA-N
MW476.54 g/mol
LogP4.62
Rot. Bonds6

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

N-[1-[4-[(Z)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 59011323) has the molecular formula C24H21FN6O2S and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[1-[4-[(Z)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[(Z)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID59011323
Molecular FormulaC24H21FN6O2S
Molecular Weight476.54 g/mol
Exact Mass476.14
IUPAC NameN-[1-[4-[(Z)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCCO/N=C\c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(C)=O)nc2CC3)c(F)c1
InChIInChI=1S/C24H21FN6O2S/c1-3-33-27-12-15-6-9-20(18(25)11-15)31-22-17(21(30-31)16-5-4-10-26-13-16)7-8-19-23(22)34-24(29-19)28-14(2)32/h4-6,9-13H,3,7-8H2,1-2H3,(H,28,29,32)/b27-12-
InChIKeyDVCJOKUVIKHYLG-PPDIBHTLSA-N
XLogP4.62
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[1-[4-[(Z)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-[4-[(Z)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 59011323) is N-[1-[4-[(Z)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-[4-[(Z)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-[4-[(Z)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CCO/N=C\c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(C)=O)nc2CC3)c(F)c1.
What is the InChIKey of N-[1-[4-[(Z)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is DVCJOKUVIKHYLG-PPDIBHTLSA-N. The full InChI is InChI=1S/C24H21FN6O2S/c1-3-33-27-12-15-6-9-20(18(25)11-15)31-22-17(21(30-31)16-5-4-10-26-13-16)7-8-19-23(22)34-24(29-19)28-14(2)32/h4-6,9-13H,3,7-8H2,1-2H3,(H,28,29,32)/b27-12-.
What are the key properties of N-[1-[4-[(Z)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-[4-[(Z)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 476.54 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(Z)-ethoxyiminomethyl]-2-fluorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 59011323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).