N-[1-[2,3-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 58265568

IUPACN-[1-[2,3-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/c1ccc(-n2nc(-c3ccc(C)nc3)c3c2-c2sc(NC(C)=O)nc2CC3)c(F)c1F
InChIInChI=1S/C26H24F2N6O3S/c1-14-4-5-17(12-29-14)23-18-7-8-19-25(38-26(32-19)31-15(2)35)24(18)34(33-23)20-9-6-16(21(27)22(20)28)13-30-37-11-10-36-3/h4-6,9,12-13H,7-8,10-11H2,1-3H3,(H,31,32,35)/b30-13+
InChIKeyAHZRNIGXNCEQQP-VVEOGCPPSA-N
MW538.58 g/mol
LogP4.70
Rot. Bonds8

About N-[1-[2,3-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-[2,3-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 58265568) has the molecular formula C26H24F2N6O3S and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[1-[2,3-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-[2,3-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID58265568
Molecular FormulaC26H24F2N6O3S
Molecular Weight538.58 g/mol
Exact Mass538.16
IUPAC NameN-[1-[2,3-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/c1ccc(-n2nc(-c3ccc(C)nc3)c3c2-c2sc(NC(C)=O)nc2CC3)c(F)c1F
InChIInChI=1S/C26H24F2N6O3S/c1-14-4-5-17(12-29-14)23-18-7-8-19-25(38-26(32-19)31-15(2)35)24(18)34(33-23)20-9-6-16(21(27)22(20)28)13-30-37-11-10-36-3/h4-6,9,12-13H,7-8,10-11H2,1-3H3,(H,31,32,35)/b30-13+
InChIKeyAHZRNIGXNCEQQP-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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Related Compounds

N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide
CID 156760481
2-(2-methoxyethoxy)-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]acetamide
CID 162672149
US10669246, Example 94
CID 138504654
US10669246, Example 75
CID 138504819
4-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 177644962
2-((6-(4-(1H-pyrazol-1-yl)phenyl)pyridazin-3-yl)thio)-N-(thiazol-2-yl)acetamide
CID 7519629
2-((6-(4-methyl-2-(pyridin-3-yl)thiazol-5-yl)pyridazin-3-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide
CID 16916933
methyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid
CID 171357961
methyl N-[1-[4-[1-(dimethylamino)cyclopropyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;dihydrochloride
CID 171358033
N-[1-(5-fluoro-2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 11660172
1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea
CID 24765001
1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea
CID 24765088

Frequently Asked Questions

What is the IUPAC name of N-[1-[2,3-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-[2,3-difluoro-4-[(E)-2-methoxyethoxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 58265568) is N-[1-[2,3-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-[2,3-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-[2,3-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/c1ccc(-n2nc(-c3ccc(C)nc3)c3c2-c2sc(NC(C)=O)nc2CC3)c(F)c1F.
What is the InChIKey of N-[1-[2,3-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 AHZRNIGXNCEQQP-VVEOGCPPSA-N. The full InChI is InChI=1S/C26H24F2N6O3S/c1-14-4-5-17(12-29-14)23-18-7-8-19-25(38-26(32-19)31-15(2)35)24(18)34(33-23)20-9-6-16(21(27)22(20)28)13-30-37-11-10-36-3/h4-6,9,12-13H,7-8,10-11H2,1-3H3,(H,31,32,35)/b30-13+.
What are the key properties of N-[1-[2,3-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-[2,3-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-[2,3-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 58265568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).