methyl N-[1-[2-bromo-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

C22H18BrN5O3S — CID 59011355

IUPACmethyl N-[1-[2-bromo-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
SMILESCOC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cccc(CO)c1Br)CC2
InChIInChI=1S/C22H18BrN5O3S/c1-31-22(30)26-21-25-15-8-7-14-18(12-5-3-9-24-10-12)27-28(19(14)20(15)32-21)16-6-2-4-13(11-29)17(16)23/h2-6,9-10,29H,7-8,11H2,1H3,(H,25,26,30)
InChIKeyYIFDCZZPYMYBNE-UHFFFAOYSA-N
MW512.39 g/mol
LogP4.59
Rot. Bonds4

About methyl N-[1-[2-bromo-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

methyl N-[1-[2-bromo-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 59011355) has the molecular formula C22H18BrN5O3S and a molecular weight of 512.39 g/mol. Its IUPAC name is methyl N-[1-[2-bromo-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-bromo-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
PubChem CID59011355
Molecular FormulaC22H18BrN5O3S
Molecular Weight512.39 g/mol
Exact Mass511.03
IUPAC Namemethyl N-[1-[2-bromo-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
SMILESCOC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cccc(CO)c1Br)CC2
InChIInChI=1S/C22H18BrN5O3S/c1-31-22(30)26-21-25-15-8-7-14-18(12-5-3-9-24-10-12)27-28(19(14)20(15)32-21)16-6-2-4-13(11-29)17(16)23/h2-6,9-10,29H,7-8,11H2,1H3,(H,25,26,30)
InChIKeyYIFDCZZPYMYBNE-UHFFFAOYSA-N
XLogP4.59
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-bromo-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The IUPAC name of methyl N-[1-[2-bromo-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 59011355) is methyl N-[1-[2-bromo-3-(hydroxymethyl)phenyl]-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-[2-bromo-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-bromo-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cccc(CO)c1Br)CC2.
What is the InChIKey of methyl N-[1-[2-bromo-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
The InChIKey is YIFDCZZPYMYBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O3S/c1-31-22(30)26-21-25-15-8-7-14-18(12-5-3-9-24-10-12)27-28(19(14)20(15)32-21)16-6-2-4-13(11-29)17(16)23/h2-6,9-10,29H,7-8,11H2,1H3,(H,25,26,30).
What are the key properties of methyl N-[1-[2-bromo-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?
methyl N-[1-[2-bromo-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 512.39 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-bromo-3-(hydroxymethyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 59011355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).