N-[1-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C26H24F2N6O3S — CID 58265504

IUPACN-[1-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCOCCO/N=C/c1c(F)cc(-n2nc(-c3ccc(C)nc3)c3c2-c2sc(NC(C)=O)nc2CC3)cc1F
InChIInChI=1S/C26H24F2N6O3S/c1-14-4-5-16(12-29-14)23-18-6-7-22-25(38-26(32-22)31-15(2)35)24(18)34(33-23)17-10-20(27)19(21(28)11-17)13-30-37-9-8-36-3/h4-5,10-13H,6-9H2,1-3H3,(H,31,32,35)/b30-13+
InChIKeyXDTWPBWZCLMNJF-VVEOGCPPSA-N
MW538.58 g/mol
LogP4.70
Rot. Bonds8

About N-[1-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 58265504) has the molecular formula C26H24F2N6O3S and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[1-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID58265504
Molecular FormulaC26H24F2N6O3S
Molecular Weight538.58 g/mol
Exact Mass538.16
IUPAC NameN-[1-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCOCCO/N=C/c1c(F)cc(-n2nc(-c3ccc(C)nc3)c3c2-c2sc(NC(C)=O)nc2CC3)cc1F
InChIInChI=1S/C26H24F2N6O3S/c1-14-4-5-16(12-29-14)23-18-6-7-22-25(38-26(32-22)31-15(2)35)24(18)34(33-23)17-10-20(27)19(21(28)11-17)13-30-37-9-8-36-3/h4-5,10-13H,6-9H2,1-3H3,(H,31,32,35)/b30-13+
InChIKeyXDTWPBWZCLMNJF-VVEOGCPPSA-N
XLogP4.70
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 58265504) is N-[1-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is COCCO/N=C/c1c(F)cc(-n2nc(-c3ccc(C)nc3)c3c2-c2sc(NC(C)=O)nc2CC3)cc1F.
What is the InChIKey of N-[1-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is XDTWPBWZCLMNJF-VVEOGCPPSA-N. The full InChI is InChI=1S/C26H24F2N6O3S/c1-14-4-5-16(12-29-14)23-18-6-7-22-25(38-26(32-22)31-15(2)35)24(18)34(33-23)17-10-20(27)19(21(28)11-17)13-30-37-9-8-36-3/h4-5,10-13H,6-9H2,1-3H3,(H,31,32,35)/b30-13+.
What are the key properties of N-[1-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 538.58 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 58265504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).