N-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C23H16ClN5OS — CID 87503105

IUPACN-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3ccccc3)nn1-c1ccc(C#N)cc1Cl)CC2
InChIInChI=1S/C23H16ClN5OS/c1-13(30)26-23-27-18-9-8-16-20(15-5-3-2-4-6-15)28-29(21(16)22(18)31-23)19-10-7-14(12-25)11-17(19)24/h2-7,10-11H,8-9H2,1H3,(H,26,27,30)
InChIKeyYOMMVSRSWDRSJX-UHFFFAOYSA-N
MW445.94 g/mol
LogP5.24
Rot. Bonds3

About N-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 87503105) has the molecular formula C23H16ClN5OS and a molecular weight of 445.94 g/mol. Its IUPAC name is N-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID87503105
Molecular FormulaC23H16ClN5OS
Molecular Weight445.94 g/mol
Exact Mass445.08
IUPAC NameN-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3ccccc3)nn1-c1ccc(C#N)cc1Cl)CC2
InChIInChI=1S/C23H16ClN5OS/c1-13(30)26-23-27-18-9-8-16-20(15-5-3-2-4-6-15)28-29(21(16)22(18)31-23)19-10-7-14(12-25)11-17(19)24/h2-7,10-11H,8-9H2,1H3,(H,26,27,30)
InChIKeyYOMMVSRSWDRSJX-UHFFFAOYSA-N
XLogP5.24
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.94
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 87503105) is N-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3ccccc3)nn1-c1ccc(C#N)cc1Cl)CC2.
What is the InChIKey of N-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is YOMMVSRSWDRSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5OS/c1-13(30)26-23-27-18-9-8-16-20(15-5-3-2-4-6-15)28-29(21(16)22(18)31-23)19-10-7-14(12-25)11-17(19)24/h2-7,10-11H,8-9H2,1H3,(H,26,27,30).
What are the key properties of N-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 445.94 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-cyanophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 87503105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).