N-[1-[2-bromo-4-(ethoxyiminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;methyl N-[1-[2-(dimethylamino)-4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethoxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

C102H100BrN25O12S4 — CID 159411572

About N-[1-[2-bromo-4-(ethoxyiminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;methyl N-[1-[2-(dimethylamino)-4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethoxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

N-[1-[2-bromo-4-(ethoxyiminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;methyl N-[1-[2-(dimethylamino)-4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethoxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 159411572) has the molecular formula C102H100BrN25O12S4 and a molecular weight of 2076.26 g/mol. Its IUPAC name is N-[1-[2-bromo-4-(ethoxyiminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;methyl N-[1-[2-(dimethylamino)-4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethoxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

Molecular Properties

• Compound Name: N-[1-[2-bromo-4-(ethoxyiminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;methyl N-[1-[2-(dimethylamino)-4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethoxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• PubChem CID: 159411572
• Molecular Formula: C102H100BrN25O12S4
• Molecular Weight: 2076.26 g/mol
• Exact Mass: 2073.60
• IUPAC Name: N-[1-[2-bromo-4-(ethoxyiminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;methyl N-[1-[2-(dimethylamino)-4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethoxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• SMILES: CCON=Cc1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(C)=O)nc2CC3)c(Br)c1.CCOc1cc(C(=O)N(C)C)ccc1-n1nc(-c2cccnc2)c2c1-c1sc(NC(=O)OC)nc1CC2.CCc1cc(C(=O)N(C)C)ccc1-n1nc(-c2cccnc2)c2c1-c1sc(NC(=O)OC)nc1CC2.COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1N(C)C)CC2
• InChI: InChI=1S/C26H27N7O3S.C26H26N6O4S.C26H26N6O3S.C24H21BrN6O2S/c1-31(2)20-13-15(24(34)32(3)4)8-11-19(20)33-22-17(21(30-33)16-7-6-12-27-14-16)9-10-18-23(22)37-25(28-18)29-26(35)36-5;1-5-36-20-13-15(24(33)31(2)3)8-11-19(20)32-22-17(21(30-32)16-7-6-12-27-14-16)9-10-18-23(22)37-25(28-18)29-26(34)35-4;1-5-15-13-16(24(33)31(2)3)8-11-20(15)32-22-18(21(30-32)17-7-6-12-27-14-17)9-10-19-23(22)36-25(28-19)29-26(34)35-4;1-3-33-27-12-15-6-9-20(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/h6-8,11-14H,9-10H2,1-5H3,(H,28,29,35);6-8,11-14H,5,9-10H2,1-4H3,(H,28,29,34);6-8,11-14H,5,9-10H2,1-4H3,(H,28,29,34);4-6,9-13H,3,7-8H2,1-2H3,(H,28,29,32)
• InChIKey: LOQHHIYFXALOQM-UHFFFAOYSA-N
• XLogP: 18.38
• TPSA: 413.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2076.26
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-bromo-4-(ethoxyiminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;methyl N-[1-[2-(dimethylamino)-4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethoxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The IUPAC name of N-[1-[2-bromo-4-(ethoxyiminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;methyl N-[1-[2-(dimethylamino)-4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethoxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 159411572) is N-[1-[2-bromo-4-(ethoxyiminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;methyl N-[1-[2-(dimethylamino)-4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethoxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

What is the SMILES notation for N-[1-[2-bromo-4-(ethoxyiminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;methyl N-[1-[2-(dimethylamino)-4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethoxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The canonical SMILES for N-[1-[2-bromo-4-(ethoxyiminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;methyl N-[1-[2-(dimethylamino)-4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethoxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is CCON=Cc1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(C)=O)nc2CC3)c(Br)c1.CCOc1cc(C(=O)N(C)C)ccc1-n1nc(-c2cccnc2)c2c1-c1sc(NC(=O)OC)nc1CC2.CCc1cc(C(=O)N(C)C)ccc1-n1nc(-c2cccnc2)c2c1-c1sc(NC(=O)OC)nc1CC2.COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1N(C)C)CC2.

What is the InChIKey of N-[1-[2-bromo-4-(ethoxyiminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;methyl N-[1-[2-(dimethylamino)-4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethoxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The InChIKey is LOQHHIYFXALOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S.C26H26N6O4S.C26H26N6O3S.C24H21BrN6O2S/c1-31(2)20-13-15(24(34)32(3)4)8-11-19(20)33-22-17(21(30-33)16-7-6-12-27-14-16)9-10-18-23(22)37-25(28-18)29-26(35)36-5;1-5-36-20-13-15(24(33)31(2)3)8-11-19(20)32-22-17(21(30-32)16-7-6-12-27-14-16)9-10-18-23(22)37-25(28-18)29-26(34)35-4;1-5-15-13-16(24(33)31(2)3)8-11-20(15)32-22-18(21(30-32)17-7-6-12-27-14-17)9-10-19-23(22)36-25(28-19)29-26(34)35-4;1-3-33-27-12-15-6-9-20(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/h6-8,11-14H,9-10H2,1-5H3,(H,28,29,35);6-8,11-14H,5,9-10H2,1-4H3,(H,28,29,34);6-8,11-14H,5,9-10H2,1-4H3,(H,28,29,34);4-6,9-13H,3,7-8H2,1-2H3,(H,28,29,32).

What are the key properties of N-[1-[2-bromo-4-(ethoxyiminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;methyl N-[1-[2-(dimethylamino)-4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethoxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

N-[1-[2-bromo-4-(ethoxyiminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;methyl N-[1-[2-(dimethylamino)-4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethoxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 2076.26 g/mol, XLogP of 18.38, 22 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-bromo-4-(ethoxyiminomethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;methyl N-[1-[2-(dimethylamino)-4-(dimethylcarbamoyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethoxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-ethylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 159411572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).